Isobutyl Isobutyrate

Product Name:

Isobutyl Isobutyrate

CAS:

101-97-3

MF:

C10H12O2

MW:

164.2

EINECS:

202-993-8

Mol File:

101-97-3.mol

Melting point 

-29 °C

Boiling point 

229 °C(lit.)

density 

1.03 g/mL at 25 °C(lit.)

FEMA 

2452 | ETHYL PHENYLACETATE

refractive index 

n20/D 1.497(lit.)

Fp 

172 °F

storage temp. 

Store below +30°C.

form 

neat

Water Solubility 

insoluble

Merck 

14,3840

JECFA Number

1009

BRN 

509140

InChIKey

DULCUDSUACXJJC-UHFFFAOYSA-N

CAS DataBase Reference

101-97-3(CAS DataBase Reference)

NIST Chemistry Reference

Benzeneacetic acid, ethyl ester(101-97-3)

EPA Substance Registry System

Benzeneacetic acid, ethyl ester (101-97-3)

Safety Statements 

23-24/25

WGK Germany 

2

RTECS 

AJ2824000

TSCA 

Yes

HS Code 

29163500

Chemical Properties

Isobutyl Isobutyrate is a volatile aroma component of fruit and honey. It is a colorless liquid with a strong, sweet odor reminiscent of honey. Small amounts are used in flower perfumes and in fruit flavors.

Chemical Properties

Ethyl phenylacetate has a pleasant, strong, sweet odor suggestive of honey and a bittersweet flavor.

Chemical Properties

clear colourless to pale yellowish liquid

Occurrence

Reported found in grapefruit juice, apple juice, figs, guava, pineapple, papaya, cognac, cider, grape wines and port wine.

Uses

In perfumery.

Preparation

By heating at the boil phenylacetonitrile and sulfuric acid in alcohol solution; by esterification of the acid catalyzed by HCl or H2SO4

Aroma threshold values

Detection: 650 ppb

Taste threshold values

Taste characteristics at 10 ppm: sweet, fruity, honey, cocoa, apple and woody

Safety Profile

Moderately toxic by ingestion. Combustible liquid. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.

Purification Methods

Shake the ester with saturated aqueous Na2CO3 (three times), aqueous 50% CaCl2 (twice) and saturated aqueous NaCl (twice). Dry with CaCl2 and distil it under reduced pressure. [Beilstein 9 H 434, 9 IV 1618.]

Preparation Products

Phenethyl alcohol-->Acetamide-->Phenthoate-->2-PHENYLMALONAMIDE-->Phenobarbital-->Diethyl 2-ethyl-2-phenylmalonate-->BUCILLAMINE-->1-Phenyl-1-cyclopropanecarboxylic acid-->ETHYL ALPHA-CHLOROPHENYLACETATE-->Diethyl phenylmalonate-->ETHYL A-ETHOXYOXALYLPHENYL ACETATE-->Ethyl alpha-Formyl Benzeneacetic Acid Ester-->Leucoson

Raw materials

Benzeneacetonitrile-->Phenylacetic acid-->2-Phenylacetamide