W368318
Ethyl 3-oxohexanoate
≥98%
Synonym(s):
Ethyl butyrylacetate
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About This Item
Linear Formula:
CH3CH2CH2COCH2COOC2H5
CAS Number:
Molecular Weight:
158.19
Flavis number:
9.542
PubChem Substance ID:
UNSPSC Code:
12164502
FEMA Number:
3683
NACRES:
NA.21
EC Number:
221-835-9
MDL number:
Beilstein/REAXYS Number:
507689
Organoleptic:
berry; green; sweet
Biological source:
synthetic
Food allergen:
no known allergens
SMILES string
CCCC(=O)CC(=O)OCC
InChI key
KQWWVLVLVYYYDT-UHFFFAOYSA-N
InChI
1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3
biological source
synthetic
assay
≥98%
bp
104 °C/22 mmHg (lit.)
density
0.989 g/mL at 25 °C (lit.)
application(s)
flavors and fragrances
documentation
see Safety & Documentation for available documents
food allergen
no known allergens
organoleptic
berry; green; sweet
General description
Ethyl 3-oxohexanoate is a volatile flavor ester that is reported to occur in banana fruit. It can undergo bioreduction to form ethyl (R)-3-hydroxyhexanoate, another key food flavoring agent.
Storage Class
10 - Combustible liquids
wgk
WGK 3
flash_point_f
194.0 °F - closed cup
flash_point_c
90 °C - closed cup
ppe
Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Regulatory Information
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Highly enantioselective bioreduction of ethyl 3-oxohexanoate.
de Souza Ramos A, et al.
Tetrahedron Letters, 52(46), 6127-6129 (2011)
Volatile components of banana fruit (Musa sapientum L.)?Indio? from Cuba.
Pino JA, et al.
J. Essent. Oil Res., 15(2), 79-80 (2003)
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