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W217506

Sigma-Aldrich

Isobutyl acetate

FCC, FG

Synonym(s):

Acetic acid isobutyl ester

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About This Item

Linear Formula:
CH3COOCH2CH(CH3)2
CAS Number:
110-19-0
Molecular Weight:
116.16
FEMA Number:
2175
Beilstein/REAXYS Number:
1741909
EC Number:
203-745-1
Council of Europe no.:
195
MDL number:
MFCD00008932
UNSPSC Code:
12164502
PubChem Substance ID:
24900888
Flavis number:
9.005
NACRES:
NA.21

biological source

synthetic

Quality Level

400

grade

FG
Fragrance grade
Halal
Kosher

agency

follows IFRA guidelines
meets purity specifications of JECFA

reg. compliance

EU Regulation 1223/2009
EU Regulation 1334/2008 & 178/2002
FCC
FDA 21 CFR 117
FDA 21 CFR 172.515

vapor density

>4 (vs air)

vapor pressure

15 mmHg ( 20 °C)

assay

≥98%

form

liquid

autoignition temp.

793 °F

expl. lim.

10.5 %

refractive index

n20/D 1.39 (lit.)

pH

6.7 (20 °C, 5 g/L)

bp

115-117 °C (lit.)

mp

−99 °C (lit.)

solubility

95% ethanol: soluble 1 mL/mL

density

0.867 g/mL at 25 °C (lit.)

application(s)

flavors and fragrances

documentation

see Safety & Documentation for available documents

food allergen

no known allergens

fragrance allergen

no known allergens

organoleptic

apple; banana; fruity; ethereal; sweet

SMILES string

CC(C)COC(C)=O

InChI

1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3

InChI key

GJRQTCIYDGXPES-UHFFFAOYSA-N

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General description

Isobutyl acetate, a medium chain ester, is a high-volume solvent, flavor and fragrance compound. It is the fruity ester formed during the fermentation of wine. Organoleptic threshold value of isobutyl acetate has been evaluated in Norwegian all-malt pilsener beer. Engineered biosynthesis of isobutyl acetate in Escherichia coli directly from glucose has been reported.

Application

Isobutyl acetate is suitable ester aroma compound used in the estimation of esters which contribute to the fruity aroma in sweet wines.

Biochem/physiol Actions

Taste at 10 ppm

Other Notes

Natural occurrence: Apple, banana, cocoa, fig, grape, grape brandy, pear, pineapple, sherry, strawberry and wine.

pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Danger

Hazard Classifications

Flam. Liq. 2 - STOT SE 3

target_organs

Central nervous system

Storage Class

3 - Flammable liquids

wgk_germany

WGK 1

flash_point_f

71.6 °F - Pensky-Martens closed cup

flash_point_c

22 °C - Pensky-Martens closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Fermentation esters-formation and retention as affected by fermentation temperature.
Killian E and Ough CS.
American Journal of Enology and Viticulture, 30(4), 301-305 (1979)
Ana Marquez et al.
Talanta, 123, 32-38 (2014-04-15)
A dynamic headspace sorptive extraction (DHS) combined with thermal desorption (TD) and coupled with gas chromatography-mass spectrometry (GC/MS) was developed for the determination of 11 esters which contribute to the fruity aroma in sweet wines. A full factorial (4 factors
Organoleptic threshold values of some alcohols and esters in beer.
Engan S.
Journal of the Institute of Brewing, 78(1), 33-36 (1972)
Yi-Shu Tai et al.
Metabolic engineering, 27, 20-28 (2014-12-03)
Medium-chain esters such as isobutyl acetate (IBAc) and isoamyl acetate (IAAc) are high-volume solvents, flavors and fragrances. In this work, we engineered synthetic metabolic pathways in Escherichia coli for the total biosynthesis of IBAc and IAAc directly from glucose. Our
Determination of low phosphate concentrations in seawater by an isobutyl acetate extraction procedure.
Cescon BS and Scarazzato PG.
Limnology and Oceanography, 18(3), 499-500 (1973)
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