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Merck

W217514

Isobutyl acetate

greener alternative

natural, ≥97%, 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
Council of Europe no.:
195c
UNSPSC Code:
12164502
PubChem Substance ID:
24900889
Flavis number:
9.005
EC Number:
203-745-1
NACRES:
NA.21
MDL number:
MFCD00008932
Beilstein/REAXYS Number:
1741909
Organoleptic:
apple; banana; fruity; ethereal; sweet
Grade:
FG, Halal, Kosher, natural
Agency:
meets purity specifications of JECFA
Food allergen:
no known allergens

Key Documents

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SMILES string

CC(C)COC(C)=O

InChI key

GJRQTCIYDGXPES-UHFFFAOYSA-N

InChI

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

grade

FG, Halal, Kosher, natural

agency

meets purity specifications of JECFA

reg. compliance

EU Regulation 1334/2008 & 178/2002, FCC, FDA 21 CFR 117

vapor density

>4 (vs air)

vapor pressure

15 mmHg ( 20 °C)

assay

≥97%

form

liquid

autoignition temp.

793 °F

expl. lim.

10.5 %

Quality Level

300, 400

greener alternative product characteristics

Less Hazardous Chemical Syntheses
Use of Renewable Feedstocks
Learn more about the Principles of Green Chemistry.

sustainability

Greener Alternative Product

refractive index

n20/D 1.39 (lit.)

pH

6.7 (20 °C, 5 g/L)

bp

115-117 °C (lit.)

mp

−99 °C (lit.)

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

greener alternative category

DfS-Developed

organoleptic

apple; banana; fruity; ethereal; sweet

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General description

Natural occurrence: Apple, banana, cocoa, fig, grape, grape brandy, pear, pineapple, sherry, strawberry and wine.
We are committed to bringing you greener alternative products, which adhere to one or more of the 12 Principles of Green Chemistry. This product is Biobased and thus aligns with "Less Hazardous Chemical Syntheses" and "Use of Renewable Feedstocks".

Biochem/physiol Actions

Taste at 10 ppm

pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Danger

hcodes

H225,H336

Hazard Classifications

Flam. Liq. 2 - STOT SE 3

target_organs

Central nervous system

Storage Class

3 - Flammable liquids

wgk

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

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Certificates of Analysis (COA)

Lot/Batch Number
SHBT3881
SHBP2310
SHBP7614
SHBN5181
SHBL9366

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Microbial production of scent and flavor compounds
Carroll AL, et al
Current Opinion in Biotechnology, 37, 8-15 (2016)
Burdock GA
Encyclopedia of Food and Color Additives, 1, 1441-1442 (1997)
Burdock GA
Encyclopedia of Food and Color Additives, 1, 1441-1442 (1997)
Organoleptic Characteristics of Flavor Materials
Mosciano, G.
Perfumer & Flavorist, 28, 103-103 (2003)
Bayram Yilmaz et al.
Reproductive toxicology (Elmsford, N.Y.), 22(4), 791-796 (2006-09-19)
Occupational exposure and sniffing of toluene-based organic solvents is an important public health problem. In this study, we have investigated the effects of paint thinner inhalation on testosterone synthesis and secretion in the male rat. A control group inhaled normal
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