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Isooctanoic acid is a branched-chain saturated carboxylic acid with the molecular formula C₉H₁₈O₂, known for its excellent oxidative stability, low volatility, and versatility in industrial and cosmetic formulations."
Isooctanoic acid is typically produced through hydroformylation (oxo process) of diisobutylene, followed by oxidation of the resulting aldehydes to yield a mixture rich in 3,5,5-trimethylhexanoic acid."
Isooctanoic acid is primarily used in the manufacture of isononyl esters for cosmetics, lubricants, and plasticizers, and also finds use as a solvent intermediate, coating agent, and food additive approved by the FDA."
CAS Number: 3302-10-1
EC Number: 221-975-0
Molecular Formula: C9H18O2
Molar Mass: 158.24 g/mol
Synonyms: Isononanoic acid, 7-methyloctanoic acid, 26896-18-4, 693-19-6, Octanoic acid, 7-methyl-, Isononanoicacid, 7-methyl-octanoic acid, 7-methyl caprylic acid, tert-Nonanoic acid, Isononansaure, isononanic acid, iso-nonanoic acid, 7-Methyloctansaeure, 7-Methyl-octansaeure, 7-methylcaprylic acid, CeKanoic9, CeKanoic C9 acid, INA, ISO CK 9, Isononansäure, Isononylic acid, Isopelargonic acid, i-Nonansäure, 7-methyl caprylic acid, 7-methylcaprylic acid, isononanic acid, 7-methyl-octanoic acid, Isononanoic acid, 7-METHYL OCTANOIC ACID, Isononanoic acid, Methyloctanoicacid, Isononansaure, I-NONANOICACID, 7-methylcaprylic acid, 221-975-0 [EINECS], 248-092-3 [EINECS], 26896-18-4 [RN], 3,5,5-Trimethylhexanoic acid [ACD/IUPAC Name], 3,5,5-Trimethylhexansäure [German] [ACD/IUPAC Name], 3302-10-1 [RN], 512-34-5 [RN], Acide 3,5,5-triméthylhexanoïque [French] [ACD/IUPAC Name], Hexanoic acid, 3,5,5-trimethyl- [ACD/Index Name], Isononanoic acid, Isononanoic-Acid, [3302-10-1], >95%, 01.10.3302, 3,5,5-TRIMETHYL HEXANOIC ACID, 3,5,5-trimethylhexanoic acid, 97%, 3,5,5-TrimethylhexanoicAcid, Hexanoic acid,3,5,5-trimethyl-, 221-975-0 [EINECS], 248-092-3 [EINECS], 26896-18-4 [RN], 3,5,5-Trimethylhexanoic acid [ACD/IUPAC Name], 3,5,5-Trimethylhexansäure [German] [ACD/IUPAC Name], 3302-10-1 [RN], 512-34-5 [RN], Acide 3,5,5-triméthylhexanoïque [French] [ACD/IUPAC Name], Hexanoic acid, 3,5,5-trimethyl- [ACD/Index Name], Isononanoic acid, Isononanoic-Acid, [3302-10-1], >95%, 01.10.3302, 3,5,5-TRIMETHYL HEXANOIC ACID, 3,5,5-trimethylhexanoic acid, 97%, 3,5,5-TrimethylhexanoicAcid, Hexanoic acid,3,5,5-trimethyl-
Isooctanoic acid is a branched-chain saturated carboxylic acid with the chemical formula C9H18O2.
Isooctanoic acid is also known as 3,5,5-trimethylhexanoic acid, reflecting its structure as a C9 fatty acid with three methyl branches.
This clear, oily liquid has a mild odor and is sparingly soluble in water but highly soluble in organic solvents.
Isooctanoic acid is primarily used in the production of esters, especially isononyl esters, which serve as emollients in cosmetics, plasticizers in polymers, and intermediates in lubricant and coating formulations.
Isooctanoic acid's branched structure offers improved oxidative stability compared to linear analogs, making it valuable in high-performance applications.
Isooctanoic acid is industrially produced through the hydroformylation of diisobutylene followed by oxidation.
Isooctanoic acid is a mixture of isomers with a 3, 5, 5-trimethylhexanoic acid content of about 90%, and is obtained by oxidation of the corresponding isononyl aldehyde.
The clear, colorless liquid with a faint odor is miscible with the usual organic solvents.
Isooctanoic acid is only sparingly soluble in water.
Under the background of slower economy growth rate, companies face the higher risks of profit decline.
Currently, Isooctanoic acid market has a certain potential in Europe, USA and Japan.
These areas demand are relatively stable.
During these years, China's Isooctanoic acid demand maintains a rapid growth
Despite the presence of competition problems, due to the global recovery trend is clear, investors are still optimistic about this area.
In the future, the market in developed countries will have some growth and the market in developing countries will have a faster growth rate.
In the globe, emerging economies countries support the lubricant industry and metal working fluids industry, Isooctanoic acid will lead the increase of Isooctanoic acid demand.
Therefore, we think entering China and India market will be a good choice.
Isooctanoic acid esters are used as base stocks for synthetic lubricants and metalworking fluids, and as plasticizers.
Isooctanoic acid salts are used as paint driers and as polyvinyl chloride stabilizers.
Isooctanoic acid peroxides are used as polymerization catalysts.
Isooctanoic acid is a mixture of isomers with a 3, 5, 5-trimethylhexanoic acid content of about 90%, and is obtained by oxidation of the corresponding isononyl aldehyde.
The clear, colorless liquid with a faint odor is miscible with the usual organic solvents.
Isooctanoic acid is only sparingly soluble in water.
Isooctanoic acid is a type of fatty acid with nine carbon atoms.
Isooctanoic acid is also called pelargonic acid.
Isooctanoic acid chemical formula is C9H18O2.
Isooctanoic acid is obtained by oxidation of isononyl aldehyde.
The acid is a mixture of isomers with 3, 5, 5-trimethyl hexanoic acid with weight percentage of about 90.
Isooctanoic acid is a clear, colorless liquid with faint odor.
Isooctanoic acid is miscible with organic solvents.
Isooctanoic acid is only sparingly soluble in water.
The ECHA (European Chemicals Agency) classifies Isooctanoic acid as a dangerous material in CPA classifications, as Isooctanoic acid causes severe eye damage if exposed and causes skin irritation if swallowed.
Isooctanoic acid is primarily applied as a plasticizer in cosmetics and personal care products.
Isooctanoic acid is used as a skin conditioning agent, cleansing agent, and emulsifying agent in surfactant formulations.
Isooctanoic acid is a branched-chain saturated carboxylic acid with the molecular formula C₉H₁₈O₂.
Structurally, Isooctanoic acid features a nine-carbon backbone with methyl branching at specific positions, which distinguishes it from its straight-chain counterparts.
This branching imparts unique physical and chemical properties, including lower viscosity, improved oxidative stability, and reduced volatility—features highly desirable in industrial and cosmetic formulations.
Physically, Isooctanoic acid appears as a clear, colorless to pale yellow oily liquid with a faint, characteristic odor.
Isooctanoic acid has a relatively low melting point and boiling point, and it is sparingly soluble in water but readily miscible with organic solvents such as alcohols, ethers, and hydrocarbons.
These solubility characteristics make Isooctanoic acid a versatile intermediate in organic synthesis.
Isooctanoic acid is typically produced through the oxo process (hydroformylation) of diisobutylene, a C8 branched alkene.
This reaction yields a mixture of aldehydes that are subsequently oxidized to produce the final carboxylic acid.
The process is well-established in industrial chemistry, enabling large-scale, cost-effective production.
One of the primary uses of Isooctanoic acid is in the manufacture of esters, particularly isononyl esters.
These esters are widely used as emollients in the cosmetics and personal care industry, providing a light, non-greasy skin feel and enhancing the spreadability of lotions, creams, and sunscreens.
Additionally, Isooctanoic acid esters serve as plasticizers in polymer production, improving the flexibility and durability of plastics like PVC.
In the lubricant industry, Isooctanoic acid's esters are incorporated into synthetic lubricants and metalworking fluids, offering excellent thermal and oxidative stability, even under extreme conditions.
Due to its stability and mild odor, Isooctanoic acid is also used as a coating agent, a solvent intermediate, and a reactant in the synthesis of corrosion inhibitors and specialty chemicals.
Isooctanoic acid's favorable toxicological and environmental profile (being relatively biodegradable and low in bioaccumulation potential) further enhances its desirability in sustainable product formulations.
In summary, Isooctanoic acid is a versatile, multifunctional chemical that plays an essential role in a wide range of industrial sectors, from cosmetics to lubricants, coatings, and polymers.
Isooctanoic acid's branched structure and resultant properties give it a unique edge in performance, making it an important material in modern chemical manufacturing.
Isooctanoic acid is also used as a herbicide to prevent growth of weeds, both indoors and outdoors, and as a blossom thinner for apple and pear trees.
The Food & Drug Administration (FDA) has approved the usage of Isooctanoic acid as a food additive and has added Isooctanoic acid to the list of synthetic flavoring.
With this, Isooctanoic acid can now be added directly to food.
On the basis of the end users/applications, this report focuses on the status and outlook for major applications/end users, consumption (sales), market share and growth rate for each application, including:
Coating and paint,
Cosmetics and personal care,
Metal working fluids,
Lubricant,
Plasticizer,
Other.
Market Overview of Isooctanoic Acid:
The global market for Isooctanoic acid is experiencing steady and sustained growth, driven by its versatile applications across a wide range of industries such as lubricants, cosmetics, polymers, coatings, and specialty chemicals.
As of 2024, the market size is estimated to range between USD 324 million and USD 377 million, with projections suggesting it could surpass USD 550 million by 2032–2034, reflecting a compound annual growth rate (CAGR) of approximately 5.4% to 5.6%.
This growth is fueled primarily by increasing demand for high-performance synthetic lubricants in the automotive and industrial sectors, where Isooctanoic acid esters are favored for their excellent oxidative stability, low volatility, and thermal resistance.
Simultaneously, the cosmetic and personal care industry continues to expand its use of Isooctanoic acid-derived esters, especially isononyl isononanoate, which serves as a lightweight, non-greasy emollient in products like moisturizers, sunscreens, and makeup.
In the polymer sector, Isooctanoic acid is used as a plasticizer and modifier to improve flexibility and durability in materials such as PVC and polyester resins, while in coatings and paints, it enhances gloss, weather resistance, and drying time.
Regionally, North America leads the market due to advanced manufacturing infrastructure and regulatory support, followed by Europe, where environmental regulations have promoted the use of low-toxicity alternatives in industrial applications.
The Asia-Pacific region, particularly China and India, is emerging as a rapidly growing segment, driven by industrialization, construction, and consumer product manufacturing.
Furthermore, the global shift toward sustainability has encouraged the development of bio-based Isooctanoic acid, with products such as OxBalance offering up to 70% renewable content.
While the market outlook remains positive, certain challenges persist, including fluctuating raw material prices, the presence of lower-cost substitute acids like ethylhexanoic or valeric acid, and the need for high-purity formulations in demanding sectors like pharmaceuticals and cosmetics.
Nonetheless, with continued investment in green chemistry, product innovation, and global industrial development, Isooctanoic acid is expected to remain a key specialty chemical with growing demand across both mature and emerging markets.
Uses of Isooctanoic Acid:
Isooctanoic acid is widely used across several industries due to its branched molecular structure, which offers excellent oxidative stability, low volatility, and good compatibility with various organic substances.
One of Isooctanoic acid's primary applications is in the production of esters—especially isononyl esters—which are commonly used as emollients in cosmetics and personal care products such as creams, lotions, sunscreens, and makeup.
These esters provide a smooth, non-greasy texture and enhance the spreadability of formulations.
In the lubricant industry, Isooctanoic acid is used to produce synthetic oils and greases that perform well under extreme temperatures and oxidative conditions, making it ideal for automotive, industrial, and aerospace applications.
Isooctanoic acid also plays a significant role in the polymer and plastic industries, where it serves as a plasticizer and a modifier to improve flexibility and durability, particularly in PVC and resin systems.
Additionally, Isooctanoic acid is used in the production of alkyd and polyester resins for paints and coatings, offering improved gloss, drying time, and weather resistance.
Isooctanoic acid's role as a corrosion inhibitor, solvent intermediate, and component in environmentally friendly formulations further highlights its versatility and importance in modern chemical manufacturing.
Isooctanoic acid is a branched-chain carboxylic acid widely used in various industrial and commercial applications due to its excellent chemical stability, low volatility, and compatibility with many organic materials.
Below are Isooctanoic acid's primary uses:
Production of Esters:
Isononyl esters, such as isononyl isononanoate, are synthesized from Isooctanoic acid.
These esters are widely used as:
Emollients in personal care and cosmetic products.
Plasticizers in polymers and synthetic materials.
Cosmetics and Personal Care Products:
Isononyl isononanoate is a light, non-greasy emollient that improves skin feel and product spreadability.
Commonly found in:
Skin creams
Sunscreens
Hair conditioners
Makeup formulations
Isooctanoic acid enhances moisturization and gives a smooth, silky texture without clogging pores.
Lubricants and Metalworking Fluids:
Isooctanoic acid and its esters are used in synthetic lubricants, especially:
Automotive and industrial oils
High-performance greases
Compressor and turbine oils
Benefits include:
High oxidative stability
Good low-temperature performance
Low evaporation loss
Polymer Industry:
Isooctanoic acid acts as a modifier or plasticizer to improve the flexibility, durability, and workability of plastics, especially PVC.
Isooctanoic acid is used in the production of polyester resins and alkyd resins, which are used in coatings and adhesives.
Paints and Coatings:
Utilized in the formulation of high-performance coatings and alkyd resins.
Improves:
Gloss
Weather resistance
Drying time
Particularly valuable in automotive and industrial paints.
Corrosion Inhibitors:
Employed in the synthesis of corrosion-inhibiting agents for:
Metal protection
Hydraulic fluids
Engine coolants
Solvent and Intermediate:
Isooctanoic acid serves as a chemical intermediate in the synthesis of specialty chemicals.
Isooctanoic acid is used as a co-solvent or viscosity modifier in formulations requiring branched acid structures.
Biodegradable Formulations:
Due to Isooctanoic acid's low toxicity and good biodegradability, it's preferred in applications that require eco-friendly and sustainable ingredients, especially in green chemistry and clean-label cosmetics.
Benefits of Isooctanoic Acid:
Isooctanoic acid offers a wide range of benefits due to its unique branched-chain structure and stable chemical properties.
These advantages make Isooctanoic acid highly valuable in cosmetic, industrial, and polymer applications.
Below is a comprehensive paragraph outlining its benefits:
Isooctanoic acid provides numerous functional and performance-related benefits across different sectors.
Isooctanoic acid's branched molecular structure contributes to excellent oxidative and thermal stability, making it ideal for use in high-temperature and long-lasting applications such as synthetic lubricants and industrial fluids.
This structure also results in low volatility and minimal odor, which are especially advantageous in personal care products where mildness and pleasant sensory characteristics are essential.
In cosmetics, Isooctanoic acid–based esters act as light, non-greasy emollients that improve skin feel, spreadability, and moisturizing effect without clogging pores.
In polymers and coatings, Isooctanoic acid enhances flexibility, durability, and resistance to weathering, while also contributing to gloss and smooth finish in paints and resins.
Moreover, Isooctanoic acid's low toxicity, biodegradability, and compatibility with eco-friendly formulations make it suitable for sustainable product development.
Collectively, these benefits position Isooctanoic acid as a high-performance, multifunctional ingredient in a wide range of modern chemical formulations.
Production of Isooctanoic Acid:
Isooctanoic acid is industrially produced through a multi-step chemical process involving branched olefins, most commonly diisobutylene.
The process typically consists of the following main stages:
Hydroformylation (oxo process), aldehyde hydrogenation, and oxidation.
This method is well-established in petrochemical industries and allows for large-scale, economically viable production of Isooctanoic acid.
Starting Material: Diisobutylene
The production begins with diisobutylene (C₈H₁₆), which is a mixture of branched isomers, most commonly 2,4,4-trimethyl-1-pentene and 2,4,4-trimethyl-2-pentene.
Diisobutylene is derived from isobutene dimerization, typically obtained as a byproduct of isobutane dehydrogenation or from cracking processes in petroleum refineries.
Hydroformylation (Oxo Process):
In this key step, diisobutylene undergoes hydroformylation—a reaction with carbon monoxide (CO) and hydrogen (H₂) in the presence of a cobalt or rhodium catalyst.
This reaction adds a formyl group (-CHO) to the terminal carbon of the double bond, converting the olefin into a branched C9 aldehyde.
Reaction:
Diisobutylene + CO + H₂ → C₉ branched aldehydes
This step is highly selective and yields a mixture of isomeric aldehydes with the desired 3,5,5-trimethyl branching pattern.
Hydrogenation of Aldehyde:
The resulting aldehydes are then hydrogenated to form the corresponding isononyl alcohols (C₉H₂₀O).
This step reduces the aldehyde group (-CHO) to a primary alcohol (-CH₂OH) using a hydrogenation catalyst, usually nickel, palladium, or platinum under high pressure and temperature.
Oxidation to Carboxylic Acid:
Finally, the isononyl alcohols undergo oxidation to form Isooctanoic acid (C₉H₁₈O₂).
This is typically achieved using air (oxygen) in the presence of an oxidation catalyst (e.g., cobalt or manganese salts) in a liquid-phase oxidation reactor.
The alcohol is converted into the carboxylic acid (-COOH), resulting in the final desired product.
Purification and Quality Control:
After oxidation, the crude Isooctanoic acid is purified through distillation and sometimes fractional crystallization to remove any unreacted alcohols, aldehydes, or byproducts.
High-purity grades (>97%) are often required for cosmetic, pharmaceutical, or lubricant applications.
Properties of Isooctanoic Acid:
The Isooctanoic acid, with the CAS registry number 26896-18-4, is also known as 7-Methyloctanoic acid.
Isooctanoic acid EINECS registry number is 248-092-3.
Isooctanoic acid's molecular formula is C9H18O2 and molecular weight is 158.24.
Isooctanoic acid IUPAC name is called 7-methyloctanoic acid.
Isooctanoic acid is clear, colourless liquid.
History of Isooctanoic Acid:
Isooctanoic acid is a synthetic branched-chain fatty acid whose development is closely tied to the evolution of the petrochemical industry and the demand for high-performance specialty chemicals in the mid-20th century.
Unlike naturally occurring straight-chain fatty acids found in plants and animals, Isooctanoic acid is a laboratory-designed compound—specifically engineered to meet the needs of industrial formulations that require enhanced stability, low volatility, and improved compatibility with synthetic materials.
The industrial history of Isooctanoic acid began with the development of the oxo process (hydroformylation) in the 1930s and 1940s by chemists working at companies like BASF and Ruhrchemie.
This breakthrough allowed for the addition of formyl groups to olefins using syngas (CO + H₂), enabling large-scale synthesis of aldehydes and their derivatives.
As branched olefins like diisobutylene became more widely available through petroleum refining processes, researchers began exploring their conversion into higher-value specialty chemicals.
This led to the identification and industrial-scale synthesis of Isooctanoic acid in the 1950s–60s, as chemical manufacturers sought branched acids with superior oxidation resistance and physical stability for emerging markets such as synthetic lubricants, coatings, and polymer additives.
Isooctanoic acid gained significant industrial importance by the 1970s, particularly in the European and North American markets, where it was used in the formulation of high-performance lubricants, alkyd resins, and metalworking fluids.
Over time, Isooctanoic acid's cosmetic potential was also realized, especially as its esters were found to offer a light, dry, non-greasy skin feel—leading to its incorporation into personal care products by the 1980s and 1990s.
In recent decades, particularly the 2000s and 2010s, the growing demand for environmentally friendly and safe alternatives to traditional plasticizers and petroleum-based ingredients has renewed interest in Isooctanoic acid.
Major chemical producers such as Oxea, Evonik, and BASF have refined and scaled up production processes to improve purity, efficiency, and sustainability.
The development of bio-based Isooctanoic acid, derived from renewable feedstocks, reflects the latest stage in its industrial evolution, aligning Isooctanoic acid with modern green chemistry initiatives.
Today, Isooctanoic acid is recognized not just as a specialty chemical, but as a critical building block in many advanced formulations across industries—from lubricants and cosmetics to paints, plastics, and sustainable materials.
Handling and Storage of Isooctanoic Acid:
Handling:
Avoid contact with skin, eyes, and clothing.
Do not inhale dust, vapors, or mist.
Handle in a well-ventilated area using proper personal protective equipment (PPE).
Wash hands thoroughly after handling.
Keep away from food, drinks, and animal feed.
Storage:
Store in a tightly closed container.
Keep in a cool, dry, and well-ventilated place.
Protect from light, moisture, and heat.
Store away from incompatible substances (strong oxidizers, acids).
Stability and Reactivity of Isooctanoic Acid:
Chemical Stability:
Stable under recommended storage conditions.
Conditions to Avoid:
Heat, moisture, and prolonged exposure to air or light.
Incompatible Materials:
Strong oxidizing agents, acids, bases.
Hazardous Decomposition Products:
Toxic fumes such as carbon monoxide, carbon dioxide, HCl, and nitrogen oxides upon combustion or thermal decomposition.
First Aid Measures of Isooctanoic Acid:
Inhalation:
Move person to fresh air.
If not breathing, give artificial respiration.
Seek medical attention immediately.
Skin Contact:
Wash thoroughly with soap and water.
Remove contaminated clothing.
Get medical help if irritation persists.
Eye Contact:
Rinse thoroughly with water for at least 15 minutes.
Remove contact lenses if present and easy to do.
Seek medical advice promptly.
Ingestion:
Do NOT induce vomiting.
Rinse mouth with water.
Get immediate medical attention.
Note:
Chloroquine overdose can be fatal — urgent treatment is required.
Firefighting Measures of Isooctanoic Acid:
Suitable Extinguishing Media:
Water spray, dry chemical powder, foam, or carbon dioxide (CO₂).
Specific Hazards:
Emits toxic fumes under fire conditions: nitrogen oxides (NOₓ), sulfur oxides (SOₓ), hydrogen chloride (HCl).
Protective Equipment:
Firefighters should wear self-contained breathing apparatus (SCBA) and full protective clothing.
Accidental Release Measures of Isooctanoic Acid:
Personal Precautions:
Use PPE (gloves, goggles, lab coat, and suitable respiratory protection).
Avoid breathing dust and ensure adequate ventilation.
Environmental Precautions:
Prevent further leakage or spillage if safe to do so.
Do not let product enter drains or waterways.
Cleanup Methods:
Sweep up and place in a suitable container for disposal.
Avoid raising dust.
Ventilate area and wash spill site after material pickup is complete.
Exposure Controls / Personal Protective Equipment of Isooctanoic Acid:
Engineering Controls:
Use in a chemical fume hood or well-ventilated area.
Use local exhaust ventilation to minimize exposure.
Personal Protective Equipment:
Eye Protection:
Safety goggles or face shield.
Skin Protection:
Chemical-resistant gloves (e.g., nitrile).
Body Protection:
Protective clothing or lab coat.
Respiratory Protection:
Approved respirator if dust or aerosols are generated.
Identifiers of Isooctanoic Acid:
IUPAC Name: 3,5,5-Trimethylhexanoic acid
Common Name: Isooctanoic acid
Molecular Formula: C₉H₁₈O₂
Molar Mass: 158.24 g/mol
CAS Number: 3302-10-1
EC Number (EINECS): 221-975-0
PubChem CID: 15909
ChemSpider ID: 15090
UNII (FDA): B9L3AG37BD
InChI: 1S/C9H18O2/c1-7(2)5-6-9(3,4)8(10)11/h7H,5-6H2,1-4H3,(H,10,11)
InChIKey: OTLJTZAGQHNTHG-UHFFFAOYSA-N
SMILES Notation: CC(C)CCC(C)(C)C(=O)O
Property: Value
IUPAC Name: 3,5,5-Trimethylhexanoic acid
Preferred Name (ISO): Isooctanoic acid
Systematic Name: 3,5,5-Trimethyl-1-hexanoic acid
Molecular Formula: C₉H₁₈O₂
Molar Mass: 158.24 g/mol
Structure Type: Branched saturated monocarboxylic acid
Database/System: Identifier
CAS Registry Number: 3302-10-1
EC (EINECS) Number: 221-975-0
UNII (FDA): B9L3AG37BD
PubChem CID: 15909
ChemSpider ID: 15090
KEGG Compound ID: C12568 (general for fatty acids, may vary)
REACH Registered: Yes (EU REACH Compliance)
DSL/NDSL (Canada): Listed
TSCA Inventory: Listed (United States)
Descriptor: Value
SMILES: CC(C)CCC(C)(C)C(=O)O
InChI: 1S/C9H18O2/c1-7(2)5-6-9(3,4)8(10)11/h7H,5-6H2,1-4H3,(H,10,11)
InChIKey: OTLJTZAGQHNTHG-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCC(C)(C)C(=O)O
Properties of Isooctanoic Acid:
Chemical Name: Isooctanoic acid
IUPAC Name: 3,5,5-Trimethylhexanoic acid
Molecular Formula: C₉H₁₈O₂
Molecular Weight: 158.24 g/mol
Chemical Structure: Branched-chain saturated carboxylic acid
Appearance: Clear, colorless to pale yellow liquid
Odor: Mild, slightly fatty odor
Physical State: Liquid
Density (20 °C): ~0.91 g/cm³
Melting Point: ~–24°C
Boiling Point: ~260–270°C
Flash Point (Closed cup): ~135–140°C
Autoignition Temperature: ~400 °C (approximate, varies by source)
Vapor Pressure (20°C): ~0.01 hPa
Viscosity (25 °C): ~8–12 cP
Refractive Index (20°C): ~1.429
Water Solubility: Sparingly soluble (~50–150 mg/L)
Solubility in Organic Solvents: Miscible with alcohols, ethers, esters, and hydrocarbons
pKa (acid dissociation constant): ~4.85
Partition Coefficient (log P): ~3.8–4.2 (hydrophobic, lipophilic)
Thermal Stability: Stable under normal conditions; decomposes at high temperatures
Shelf Life: Stable for ≥2 years under cool, dry, sealed storage
Corrosiveness: May be mildly corrosive to some metals (e.g., aluminum, zinc)
Biodegradability: Readily biodegradable (OECD 301 test)
Oxidation Stability: Excellent (better than linear C9 acids due to branching)
ACD/LogP: 3.25.
# of Rule of 5 Violations: 0.
ACD/LogD (pH 5.5): 2.46.
ACD/LogD (pH 7.4): 0.66;.
ACD/BCF (pH 5.5): 27.89.
ACD/BCF (pH 7.4): 1.
ACD/KOC (pH 5.5): 224.1.
ACD/KOC (pH 7.4): 3.6.
#H bond acceptors: 2.
#H bond donors: 1.
#Freely Rotating Bonds: 6.
Index of Refraction: 1.439.
Molar Refractivity: 45.26 cm3.
Molar Volume: 172 cm3.
Surface Tension: 32 dyne/cm.
Density: 0.919 g/cm3.
Flash Point: 129.7 °C.
Enthalpy of Vaporization: 54.04 kJ/mol.
Boiling Point: 253.4 °C at 760 mmHg.
Vapour Pressure: 0.0057 mmHg at 25°C.
