PRODUCTS

ISOPROPYL BENZOATE

Isopropyl Benzoate is an organic intermediate often used in flavor and fragrance applicaitons to impart a sweet and fruity character.
Isopropyl Benzoate can also be used in organic synthesis as an intermediate or building block for larger molecules.

CAS: 939-48-0
European Community (EC) Number: 213-361-6

IUPAC Name: propan-2-yl benzoate

Molecular Formula: C10H12O2
Molecular Weight: 164.20 g/mol

ISOPROPYL BENZOATE, 939-48-0, propan-2-yl benzoate, Benzoic acid, 1-methylethyl ester, Benzoic acid, isopropyl ester, BENZOIC ACID ISOPROPYL ESTER, 1-Methylethyl benzoate, FEMA No. 2932, Isopropylester kyseliny benzoove, DTXSID9044746, MFCD00048289, 1Q2618834N, EINECS 213-361-6, BRN 2044384, Isopropylester kyseliny benzoove [Czech], (1,1,1,2,3,3,3-2H7)ISOPROPYL BENZOATE, AI3-01132, UNII-1Q2618834N, iso-propyl benzoate, Isopropyl Benzoate; Benzoic acid 1-methylethyl ester; Benzoic acid, isopropyl ester (6CI,7CI,8CI); 1-Methylethyl benzoate; Benzoic acid iso-propyl ester; Isopropyl benzoate, Benzoic acid-isopropyl ester, SCHEMBL96918, 4-09-00-00289 (Beilstein Handbook Reference), Isopropyl benzoate, AldrichCPR, CHEMBL2260721, DTXCID7024746, FEMA 2932, ISOPROPYL BENZOATE [FHFI], ISOPROPYL BENZOATE [INCI], CHEBI:180402, Tox21_301496, BENZOIC ACID ISO-PROPYL ESTER, AKOS008017904, CS-W017911, HY-W017195, BENZOIC ACID 1-METHYLETHYL ESTER, NCGC00256252-01, AS-14785, CAS-939-48-0, SY050284, DB-057454, B0073, NS0001271, D88597, A844740, Q27252732, Z53835170, InChI=1/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-79/h3-8H,1-2H

Isopropyl benzoate is a class of esters consisting of a benzene ring and an isopropyl group attached to a carboxylic acid group.
Isopropyl benzoate can be used as an inducer to biosynthesize phloroglucinol in E. coli.

Isopropyl benzoate is a chemical substance that is classified as a fatty acid, and is used as an antimicrobial agent.
Isopropyl benzoate can be synthesized by the reaction of benzoyl chloride and 2-propene alcohol.
Isopropyl benzoate has been shown to inhibit the activity of cytochrome P450 enzymes in vitro, which may lead to drug interactions with other drugs metabolized by these enzymes, such as carbamazepine and phenytoin.
In addition, Isopropyl benzoate also has a hydrophobic effect that causes it to bind to the surface of cells and membranes.
This binding leads to cell death in many types of bacteria. Isopropyl benzoate also has properties that make it useful for treating infectious diseases caused by bacteria or fungi.
The structure of isopropyl benzoate includes a phase transition temperature of -33 °C and an ability to dissolve in organic solvents like glycol ethers.

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together.
The ISOPROPYL BENZOATE molecule contains a total of 24 bond(s).
There are 12 non-H bond(s), 7 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 ester(s) (aromatic).

Isopropyl Benzoate is an organic intermediate often used in flavor and fragrance applicaitons to impart a sweet and fruity character.

Isopropyl benzoate can also be used in organic synthesis as an intermediate or building block for larger molecules.

Molecular weight: 164.21
Chemical formula: C10H12O2
Physical form/odour: colourless oily liquid with a heavy, sweet, fruity-floral odour
Solubility: insoluble in water; soluble in organic solvents, oils
Solubility in ethanol: miscible at room temperature
Boiling point (°C): 218°
Assay min %: 98%
Acid value max: 1
Refractive index: 1.492-1.497
Specific gravity: 1.005-1.011

What is Isopropyl benzoate?
Short chain alkyl benzoate ingredients are esters of benzoic acid and an alcohol with a carbon chain length of one to four.
These ingredients include Methyl Benzoate, Ethyl Benzoate, Propyl Benzoate, Butyl Benzoate, Isopropyl Benzoate and Isobutyl Benzoate.
The term “iso” in the name means that the carbon chain of the alcohol is branched.

WHY IS Isopropyl benzoate USED?
Methyl Benzoate, Ethyl Benzoate, Propyl Benzoate, Butyl Benzoate, Isopropyl Benzoate and Isobutyl Benzoate may be used in cosmetics and personal care products as fragrance ingredients and preservatives.
Methyl Benzoate and Isobutyl Benzoate may also be used as solvents.

Isopropyl benzoate is found in cocoa and cocoa products.
Isopropyl benzoate is present in feijoa fruit (Feijoa sellowiana), apple, pear, cocoa and honey. Isopropyl benzoate is a flavouring ingredient.

Isopropyl benzoate is a biochemical reagent that can be used as a biological material or organic compound for life science related research.
Isopropyl benzoate is a colorless liquid that has a sweet, fruity-floral odor.

Synthesis Analysis
The synthesis of an ester like isopropyl benzoate can be accomplished in several ways.
One common method is esterification, which occurs when an alcohol and a carboxylic acid are reacted in the presence of an acid catalyst, such as concentrated sulfuric acid.
Another synthetic pathway to esters involves the reaction of acid chlorides with alcohols to yield an ester and hydrochloric acid.
A small amount of pyridine or other base is usually added to the reaction mixture to neutralize the resulting acid.

Molecular Structure Analysis
The molecular formula of isopropyl benzoate is C10H12O2.
The molecule contains a total of 24 bonds.
There are 12 non-H bonds, 7 multiple bonds, 3 rotatable bonds, 1 double bond, 6 aromatic bonds, 1 six-membered ring, and 1 ester (aromatic).

Physical And Chemical Properties Analysis
Isopropyl benzoate is a colorless liquid that has a sweet, fruity-floral odor.
Isopropyl benzoate can dissolve in acetone and ether, but does not dissolve in water .
The density of isopropyl benzoate is approximately 1.0 g/cm³.

Isopropyl benzoate can also undergo transesterification reactions with other alcohols or esters in the presence of a catalyst.
For example, reacting it with methanol in the presence of a catalyst could yield methyl benzoate and isopropyl alcohol:
Isopropyl Benzoate + Methanol → Methyl Benzoate + Isopropyl Alcohol

Research Applications:

Dielectric Relaxation in Binary Mixtures
A study examined the dielectric relaxation of isopropyl alcohol in binary mixtures with methyl benzoate and ethyl benzoate.
This research is significant for understanding the dielectric properties of mixtures involving isopropyl benzoate, which could have applications in materials science and electronics.

Synthesis and Imide Formation
Research has been conducted on the synthesis of isopropyl o-(N-phenylsulfamoyl)benzoate and its use in the formation of imide derivatives.
This is indicative of its role in organic synthesis and potential applications in the development of new compounds.

Influence in Polymerization
Isopropyl benzoate has been studied for its role in the polymerization of vinyl benzoate.
Understanding its behavior in this context is crucial for polymer science, particularly in the synthesis of new polymeric materials.

Preparation of Alkyl Silyl Acetals
A study focused on the use of isopropyl formate with tert-butyldimethylsilyldibromomethyllithium to create alkyl silyl mixed acetal.
This research highlights the application of isopropyl benzoate in synthetic chemistry for the development of complex organic molecules.

Inositol Derivative Synthesis
Research into the isopropylidenation of 1,2-O-cyclohexylidene-myo-inositol derivatives with isopropyl benzoate demonstrates its utility in creating specific inositol structures, which could have implications in pharmaceutical and biochemical applications.

Kinetics in Alkyl Benzoate Hydrolysis
The study of the kinetics of hydrolysis of various alkyl benzoates, including isopropyl benzoate, provides insights into the chemical behavior and reaction mechanisms of these compounds.
This knowledge is valuable in fields like organic chemistry and chemical engineering.

Role in Drug-Polymer Interactions
The interactions between isopropyl benzoate and polymers, particularly in drug delivery systems, have been investigated.
Understanding these interactions is crucial for the design of more efficient and targeted drug delivery mechanisms.

Soil Microorganism Interactions
Research on the degradation of isofenphos by soil microorganisms demonstrates the role of isopropyl benzoate in environmental and agricultural chemistry.
Such studies are vital for developing sustainable agricultural practices and understanding environmental pollutants.

Histological Assays
Isopropyl benzoate's use in histological assays, particularly in tissue dehydration and embedding into paraffin, is notable.
This application is essential in biomedical research and pathology.

Stability in Topical Formulations
Studies on the stability of benzoyl peroxide in formulations containing aromatic esters, including isopropyl benzoate, are crucial for pharmaceutical and cosmetic industries, particularly in developing stable and effective topical treatments.

Relevant Papers
One relevant paper is "Synthesis of propyl benzoate by solvent-free immobilized lipase-catalyzed transesterification: Optimization and kinetic modeling".
This study aimed to analyze reaction kinetics and mechanism for the synthesis of propyl benzoate in solvent-free conditions.

Isopropyl benzoate is a chemical substance that is classified as a fatty acid, and is used as an antimicrobial agent.
Isopropyl benzoate can be synthesized by the reaction of benzoyl chloride and 2-propene alcohol.
Isopropyl benzoate has been shown to inhibit the activity of cytochrome P450 enzymes in vitro, which may lead to drug interactions with other drugs metabolized by these enzymes, such as carbamazepine and phenytoin.
In addition, it also has a hydrophobic effect that causes it to bind to the surface of cells and membranes.
This binding leads to cell death in many types of bacteria. Isopropyl benzoate also has properties that make it useful for treating infectious diseases caused by bacteria or fungi.
The structure of isopropyl benzoate includes a phase transition temperature of -33 °C and an ability to dissolve in organic solvents like glycol ethers.

Safety And Hazards
Isopropyl benzoate should be handled with care.
Avoid breathing its mist, gas, or vapors.
Avoid contact with skin and eyes.
Use personal protective equipment and ensure adequate ventilation.
Keep away from sources of ignition and evacuate personnel to safe areas in case of spill or leak.