Isobutyl benzoate

Basic Information

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CAS Number

120-50-3

Molecular Formula

C11H14O2

Molecular Weight

178.23 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

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Boiling Point

241 ºC

Flash Point

101 ºC

Refractive Index

n20/D 1.495(lit.)

SMILES

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CC(C)COC(=O)c1ccccc1

InChI

InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChIKey

KYZHGEFMXZOSJN-UHFFFAOYSA-N

LogP

2.4994000000000005

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

158

Synonyms & References

English

Isobutyl benzoate
Isobutyl benzoate, (Benzoic acid isobutyl ester)
Benzoic acid isobutyl ester
2-Methylpropyl Ester Benzoic Acid
2-methylpropyl benzoate
NSC 6580
Benzoic acid iso-butyl ester
FEMA 2185
Isobutylbenzoat
Benzoic acid isobutyl
(2-methyl-1-propyl)benzoate
benzoicacid2-methylpropylester
benzoic acid, isobutyl ester
ISOBUTYL BENZOATE 98+%
BENZOIC ACID, 2-METHYLPROPYL ESTER
Isobutyl benzoate (natural)
FEMA No. 2185
KQ6XZ9WJII
Benzoic acid, isobutyl ester (6CI,7CI,8CI)
KYZHGEFMXZOSJN-UHFFFAOYSA-N
iso-butyl benzoate
Isobutyl benzoate, 99%
Isobutyl benzoate, >=98%
DSSTox_RID_82088
DSSTox_CID_2707

MDL Number

MFCD00048344

Customs Code

4002191900

FAQ

What is Isobutyl benzoate (CAS: 120-50-3)?

Isobutyl benzoate (CAS: 120-50-3) is an aromatic ester with the molecular formula C9H12O2. It is a colorless to light yellow liquid with a characteristic odor and a bitter taste. This compound is commonly used in the fragrance industry, pharmaceuticals, and as a solvent in various applications.

What are the main uses of Isobutyl benzoate (CAS: 120-50-3)?

Isobutyl benzoate (CAS: 120-50-3) is primarily used as a fragrance ingredient in perfumes and colognes. It is also utilized as a flavoring agent in food products, a solvent in the synthesis of other chemicals, and in pharmaceuticals for various applications including topical formulations.

Is Isobutyl benzoate (CAS: 120-50-3) safe?

Isobutyl benzoate (CAS: 120-50-3) is generally considered safe for use in fragrances and food additives when used according to regulations. However, it should be handled with care, and appropriate personal protective equipment should be worn to avoid skin contact and inhalation. Exposure to high concentrations may cause skin irritation and respiratory issues.

How should Isobutyl benzoate (CAS: 120-50-3) be stored?

Isobutyl benzoate (CAS: 120-50-3) should be stored in a cool, dry place away from direct sunlight and heat sources. It should be kept in a tightly closed container to prevent evaporation and contamination. The storage area should be well-ventilated to minimize the risk of inhalation and ensure safety.