Isopropyl benzoate

Basic Information

View in Editor

CAS Number

939-48-0

Molecular Formula

C10H12O2

Molecular Weight

164.2 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

-26°C

Boiling Point

218°C

Density

1.021±0.06 g/cm3 (20 ºC 760 Torr),

Flash Point

93.0±6.0 ºC,

Refractive Index

1.4940 (20 ºC)

SMILES

View in Editor

CC(C)OC(=O)C1=CC=CC=C1

InChI

InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3

InChIKey

FEXQDZTYJVXMOS-UHFFFAOYSA-N

LogP

2.2518000000000002

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

146

Safety Information

View Safety Information

GHS Hazard Pictograms

H303

Hazard Statement

H303 May be harmful if swallowed
Acute toxicity, oral

Sensitiveness

Sensitive to moisture

Synonyms & References

English

Benzoic acid,1-methylethyl ester
Isopropyl benzoate
propan-2-yl benzoate
Benzoic Acid Isopropyl Ester
1-Methylethyl benzoate
Benzoic acid iso-propyl ester
Benzoic acid, isopropyl ester (6CI, 7CI, 8CI)
InChI=1/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H
Benzoic acid, isopropyl ester
Isopropylester kyseliny benzoove [Czech]
MFCD00048289
B0073
UNII-1Q2618834N
CHEMBL2260721
BENZOIC ACID ISO-PROPYL ESTER
CAS-939-48-0
NCGC00256252-01
Z53835170
D88597
iso-propyl benzoate
DB-057454
SCHEMBL96918
CS-W017911
EINECS 213-361-6
FEMA No. 2932
FEMA 2932
Benzoic acid, 1-methylethyl ester
AI3-01132
DTXSID9044746
BENZOIC ACID 1-METHYLETHYL ESTER
939-48-0

MDL Number

MFCD00048289

Customs Code

2916310090

FAQ

What are the physical and chemical properties of Isopropyl benzoate (CAS: 939-48-0)?

Isopropyl benzoate (CAS: 939-48-0) is a colorless, clear liquid with a sweet, aromatic odor. It has a molecular weight of approximately 150.21 g/mol and a melting point of -21.2°C. The compound is slightly soluble in water but soluble in organic solvents such as ethanol and acetone. It is generally stable under normal conditions but may degrade under basic or strongly acidic conditions. It is non-flammable and non-toxic in its pure form.

How is Isopropyl benzoate (CAS: 939-48-0) typically synthesized?

Isopropyl benzoate can be synthesized through the esterification of benzoic acid with isopropanol in the presence of an acid catalyst, such as sulfuric acid. The reaction is conducted at elevated temperatures, typically around 100°C, with a yield of about 85-90%. The reaction is exothermic and requires careful monitoring to prevent decomposition. The product is purified by distillation to remove unreacted starting materials and impurities.

What industries use Isopropyl benzoate (CAS: 939-48-0)?

Isopropyl benzoate (CAS: 939-48-0) is widely used in the fragrance and flavor industry as a flavoring agent. It is also utilized in the pharmaceutical industry as a solvent and in the formulation of certain topical medications. In the polymer industry, it serves as an internal plasticizer for polyvinyl chloride (PVC). Additionally, it can be found in the production of some adhesives and in the preparation of certain analytical reagents.

What precautions should be taken when handling Isopropyl benzoate (CAS: 939-48-0)?

When handling isopropyl benzoate (CAS: 939-48-0), it is important to use appropriate personal protective equipment (PPE) such as gloves, goggles, and lab coat. It should be stored in a cool, dry place away from direct sunlight and heat sources. In case of a spill, it should be cleaned up using absorbent materials and disposed of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal instructions.