ISORALDEIN

Isoraldein is used primarily as a high-performance fragrance ingredient rather than as a general industrial chemical.
Isoraldein is used in hair conditioners, Skin-care products, Body lotions, Detergents, Fabric softeners, Air fresheners, Household fragrance products.

CAS Number: 127-51-5
EC Number: 204-846-3
Molecular Formula: C₁₄H₂₂O
Molecular Weight: 206.33 g/mol

SYNONYMS:
Isoraldein, Isoraldeine, Isoraldeine® 95, Isoraldeine® 70, α-Isomethylionone, Alpha-Isomethyl Ionone, Methyl Ionone, Alpha-Cetone, Cetone Alpha, Isonaline 70, Irisantheme, FEMA 2714
(E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one (60% min.)
 

Isoraldein is not a finished fragrance or flavor.
Isoraldein is a single aroma chemical that provides a specific scent character determined by its chemical structure.
Isoraldein is intended to be used only as a raw material for creating fragrance or flavor formulations, or for other research and development purposes.

Isoraldein is a high-purity violet/orris-woody note with smooth powdery elegance and strong substantivity.
Compared with 70% grade, Isoraldein is slightly more powerful and cleaner in character.
Isoraldein has a fine violet note, often used in flowery, woody, spicy and oriental accords.

Isoraldein brings volume and diffusion to compounds as well as a skin care effect.
Isoraldein (commercially Isoraldein 95) is a synthetic ionone fragrance ketone belonging to the terpenoid fragrance compound family.
Isoraldein is one of the most widely used violet-note aroma chemicals in perfumery and is primarily composed of α-Isomethylionone, a methyl-substituted ionone isomer with a distinctive powdery violet, floral, woody, and orris-like odor.

USES and APPLICATIONS of ISORALDEIN:
Isoraldein is used primarily as a high-performance fragrance ingredient rather than as a general industrial chemical.
Its largest commercial application is in fine perfumery, where Isoraldein recreates the scent of violet flowers and iris (orris root), two fragrance profiles that are difficult and expensive to obtain naturally.

Major applications of Isoraldein include: Fine perfumes, Eau de parfum, Eau de toilette, Soaps, Shampoos.
Isoraldein is used in hair conditioners, Skin-care products, Body lotions, Detergents, Fabric softeners, Air fresheners, Household fragrance products.
Its excellent diffusion and longevity make Isoraldein particularly valuable in premium fragrance compositions.

Unlike natural violet flower extracts, which produce very little essential oil, Isoraldein provides an economical and highly stable alternative for reproducing violet and iris notes in perfumes, cosmetics, soaps, shampoos, detergents, and flavor formulations.
Its excellent substantivity, low volatility, and long-lasting fragrance profile have made Isoraldein an essential ingredient in modern fine fragrance compositions.

-Perfumery applications of Isoraldein:
One of Isoraldein's defining characteristics is its ability to reproduce elegant violet notes.
Perfumers use Isoraldein to create: Violet accords, Orris accords, Floral bouquets, Woody-floral compositions, Oriental fragrances, Chypre fragrances, Carnation accords, Tea accords.
Typical usage concentrations of Isoraldein range from approximately 1–10%, although certain artistic compositions may use higher levels.

-In cosmetics, Isoraldein functions almost exclusively as a perfuming agent.
Applications of Isoraldein include: Cream fragrances, Lotion fragrances, Shampoo fragrances, Conditioner fragrances, Deodorants, Personal-care products.
Isoraldein's stability allows it to remain effective in many cosmetic formulations over extended storage periods.

-Applications of Isoraldein:
Fine fragrance: 0.08–0.80%
Body care: 0.05–0.60%
Home care: 0.05–0.70%
Candles: 0.10–0.70%
Versatile in violet/orris, rose, muguet, cosmetic powder, woody and amber themes.

-Flavor applications of Isoraldein:
Some methyl ionone grades are also used in flavor technology.
Applications include: Berry flavors, Tea flavors, Fruit flavor enhancement, Specialty flavor formulations.
The flavor profile differs somewhat from its fragrance profile because concentration and formulation strongly influence sensory perception.

INDUSTRIAL CHARACTERISTICS of ISORALDEIN:
Commercial Isoraldein is produced synthetically from:
Citral
Methyl ethyl ketone
through methyl pseudoionone intermediates, followed by cyclization and isomer formation.

Industrial characteristics include:
High purity production
Consistent odor quality
Excellent storage stability
Large-scale commercial manufacture
Reliable fragrance performance
Different commercial grades adjust the balance between α- and γ-isomers to produce slightly different olfactory characteristics.

BENEFITS AND ADVANTAGES of ISORALDEIN:
Isoraldein offers numerous technical advantages.
Isoraldein's greatest strengths include:

Long-lasting fragrance
Excellent violet note reproduction
Strong diffusion
Powdery elegance
Good formulation stability
Moderate volatility
Broad compatibility
Reliable synthetic availability
Cost-effective alternative to natural violet
Excellent substantivity on skin and fabrics

These characteristics explain why Isoraldein has remained a classic fragrance ingredient for decades.
Isoraldein has a fine violet note, often used in flowery, woody, spicy and oriental accords.
Isoraldein brings volume and diffusion to compounds as well as a skin care effect that is more powdery than with Isoraldein 70.

CHARACTERISTICS of ISORALDEIN:
Isoraldein is a synthetic ionone fragrance material best known for its elegant violet, orris, and powdery floral character.
As a methyl ionone derivative, Isoraldein combines excellent odor quality with outstanding stability, moderate volatility, and long-lasting fragrance performance, making it indispensable in perfumes, cosmetics, detergents, and specialty fragrance formulations.

Isoraldein's greatest strengths include excellent violet-note reproduction, strong diffusion, long-lasting substantivity, broad formulation compatibility, and reliable industrial production.
While acute toxicity is relatively low, Isoraldein's skin-sensitizing potential and aquatic toxicity require appropriate industrial handling and environmental precautions, particularly during large-scale manufacturing and formulation.

CHEMICAL PROPERTIES of ISORALDEIN:
Isoraldein behaves as a relatively stable fragrance ketone with good resistance to oxidation under normal storage conditions.

Important chemical characteristics of Isoraldein include:
Ionone-derived fragrance ketone
α,β-Unsaturated ketone structure
Moderate hydrophobicity
Excellent fragrance persistence
Low volatility
Good formulation stability
High compatibility with cosmetic ingredients
Good resistance to hydrolysis
The conjugated ketone system contributes both to Isoraldein's characteristic odor and its chemical stability.

MOLECULAR STRUCTURE AND CHARACTERISTICS of ISORALDEIN:
The molecular structure of Isoraldein consists of:
A substituted cyclohexene ring
An α,β-unsaturated ketone side chain
Three methyl substituents
One oxygen atom as a ketone group
This arrangement creates the characteristic violet-orris odor associated with ionone derivatives.

Important structural characteristics of Isoraldein include:
Terpenoid skeleton
Conjugated carbonyl group
Branched molecular geometry
Moderate lipophilicity
Good molecular stability
Fragrance-active stereochemistry
Different commercial Isoraldein grades differ primarily in the relative proportions of α- and γ-methyl ionone isomers.

PHYSICAL AND CHEMICAL PROPERTIES of ISORALDEIN:
Isoraldein is a colorless to pale yellow aromatic liquid with a characteristic violet-floral odor.
As an ionone derivative, Isoraldein contains a cyclohexene ring connected to an α,β-unsaturated ketone side chain, a structure that is largely responsible for its distinctive fragrance and good stability in fragrance formulations.
Unlike many highly volatile fragrance compounds, Isoraldein exhibits moderate volatility and excellent persistence, allowing its scent to remain noticeable for extended periods on skin, fabrics, and cosmetic products.

THERMAL CHARACTERISTICS of ISORALDEIN:
Isoraldein possesses good thermal stability for fragrance manufacturing.
Important thermal characteristics of Isoraldein include:

High boiling point
Moderate flash point
Good processing stability
Low evaporation rate
Resistance to moderate heating

Under fire conditions, decomposition may produce:
Carbon monoxide
Carbon dioxide
Its relatively high flash point makes Isoraldein safer to handle than many highly volatile fragrance materials.

SOLUBILITY BEHAVIOR of ISORALDEIN:
Isoraldein is primarily oil-soluble.
Isoraldein is:
Poorly soluble in water
Soluble in ethanol
Soluble in fragrance oils
Soluble in organic solvents
Compatible with cosmetic oils
These properties make Isoraldein particularly useful in perfumes, creams, lotions, and oil-based formulations.

CHEMICAL REACTIVITY of ISORALDEIN:
Under normal conditions, Isoraldein is relatively stable.
Important chemical behavior of Isoraldein includes:
Limited oxidation under ordinary storage
Compatibility with alcohol-based perfumes
Stability in cosmetic emulsions
Resistance to hydrolysis
Reactivity typical of α,β-unsaturated ketones under specialized synthesis conditions
Proper storage minimizes oxidation and preserves fragrance quality.

PHYSICAL and CHEMICAL PROPERTIES of ISORALDEIN:
Commercial Name: Isoraldein, Isoraldeine® 95
Principal Chemical Name: α-Isomethylionone
IUPAC Name: (E)-3-Methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CAS Number: 127-51-5
EC Number: 204-846-3
Molecular Formula: C₁₄H₂₂O
Molecular Weight: 206.33 g/mol
Chemical Class: Ionone derivative, Terpenoid fragrance ketone
Physical State: Liquid
Appearance: Colorless to pale yellow liquid
Physical state: Liquid
Appearance: Colorless to pale yellow liquid

Color: Colorless to pale yellow
Odor: Violet, floral, powdery, woody, orris-like
Molecular formula: C₁₄H₂₂O
Molecular weight: 206.33 g/mol
Boiling point: Approximately 238°C
Boiling point (reduced pressure): 121–122°C at 9 Torr
Melting point: Liquid under ordinary conditions
Density: 0.93 g/cm³ (20°C)
Vapor pressure: 0.006 mmHg (20°C)
Flash point: 120°C
Water solubility: Very low
Solubility in ethanol: Soluble

Solubility in perfume oils: Excellent
Solubility in organic solvents: Soluble
Log P: 4.6
Refractive index: Typically around 1.50
Formula: C14H22O
MW: 206.3
Log Pow: 4,6
Vapour pressure: 0.0080 hPa
Boiling point (°C): 238
Appearance: Colourless Liquid
CAS no.: 1335-46-2, 127-51-5, 15789-90-9
FEMA: 2714

ECHA EINECS - REACH Pre-Reg: 204-846-3
FDA UNII: 9XP4LC555B
CoE Number: 169
XlogP3-AA: 3.30 (est)
Molecular Weight: 206.32854000
Formula: C14 H22 O
NMR Predictor: Predict (works with chrome, Edge or firefox)
Also(can) Contains: (E)-alpha-methyl ionone (74-80%) 15.00% to 20.00%
beta-isomethyl ionone 0.10% to 5.00%
(E)-beta-methyl ionone 2.00% to 4.00%
pseudomethyl ionone 0.10% to 2.00%

Appearance: colorless to yellow clear liquid (est)
Assay: 60.00 to 100.00 sum of isomers
Food Chemicals Codex Listed: No
Specific Gravity: 0.92500 to 0.92900 @ 25.00 °C.
Pounds per Gallon - (est).: 7.697 to 7.730
Refractive Index: 1.50000 to 1.50200 @ 20.00 °C.
Boiling Point: 93.00 °C. @ 3.10 mm Hg
Boiling Point: 232.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.003000 mmHg @ 25.00 °C. (est)
Flash Point: > 230.00 °F. TCC ( > 110.00 °C. )
logP (o/w): 4.079 (est)
Soluble in: alcohol
water, 2.98 mg/L @ 25 °C (est)

FIRST AID MEASURES of ISORALDEIN:
-Description of first-aid measures
*General advice:
Show this material safety data sheet to the doctor in attendance.
*If inhaled:
After inhalation: 
Fresh air.
*In case of skin contact: 
Take off immediately all contaminated clothing. 
Rinse skin with
water/ shower.
*In case of eye contact:
After eye contact: 
Rinse out with plenty of water. 
Call in ophthalmologist. 
Remove contact lenses.
*If swallowed:
After swallowing: 
Immediately make victim drink water (two glasses at most). 
Consult a physician.
-Indication of any immediate medical attention and special treatment needed.
No data available

ACCIDENTAL RELEASE MEASURES of ISORALDEIN:
-Environmental precautions:
Do not let product enter drains.
-Methods and materials for containment and cleaning up:
Cover drains. 
Collect, bind, and pump off spills. 
Observe possible material restrictions. 
Take up dry. 
Dispose of properly. 
Clean up affected area.

FIRE FIGHTING MEASURES of ISORALDEIN:
-Extinguishing media:
*Suitable extinguishing media:
Carbon dioxide (CO2) 
Foam 
Dry powder
*Unsuitable extinguishing media:
For this substance/mixture no limitations of extinguishing agents are given.
-Further information:
Prevent fire extinguishing water from contaminating surface water or the ground water system.

EXPOSURE CONTROLS/PERSONAL PROTECTION of ISORALDEIN:
-Control parameters:
--Ingredients with workplace control parameters:
-Exposure controls:
--Personal protective equipment:
*Eye/face protection:
Use equipment for eye protection. 
Safety glasses
*Body Protection:
protective clothing
*Respiratory protection:
Recommended Filter type: Filter A 
-Control of environmental exposure:
Do not let product enter drains.

HANDLING and STORAGE of ISORALDEIN:
-Conditions for safe storage, including any incompatibilities:
*Storage conditions:
Tightly closed. 
Dry.

STABILITY and REACTIVITY of ISORALDEIN:
-Chemical stability:
The product is chemically stable under standard ambient conditions (room temperature).
-Possibility of hazardous reactions:
No data available

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