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Merck
CN

W368318

Ethyl 3-oxohexanoate

≥98%

Synonym(s):

Ethyl butyrylacetate

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About This Item

Linear Formula:
CH3CH2CH2COCH2COOC2H5
CAS Number:
3249-68-1
Molecular Weight:
158.19
Flavis number:
9.542
PubChem Substance ID:
24901533
UNSPSC Code:
12164502
FEMA Number:
3683
NACRES:
NA.21
EC Number:
221-835-9
MDL number:
MFCD00009401
Beilstein/REAXYS Number:
507689
Organoleptic:
berry; green; sweet
Biological source:
synthetic
Food allergen:
no known allergens

Key Documents

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Product Name

Ethyl 3-oxohexanoate, ≥98%

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%

refractive index

n20/D 1.427 (lit.)

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

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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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Certificates of Analysis (COA)

Lot/Batch Number
STBB5679
STBB5679V
S56550V
S68891V
S68891-508

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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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