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Safety Information

W316814

Sigma-Aldrich

3,4-Hexanedione

≥95%, FG

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Synonym(s):
Hexane-3,4-dione
Linear Formula:
CH2CH2COCOCH2CH3
CAS Number:
4437-51-8
Molecular Weight:
114.14
FEMA Number:
3168
Beilstein:
1700837
EC Number:
224-651-7
Council of Europe no.:
2255
MDL number:
MFCD00010237
UNSPSC Code:
12164502
PubChem Substance ID:
24901508
Flavis number:
7.077
NACRES:
NA.21

biological source

synthetic

Quality Level

400

grade

FG
Fragrance grade
Halal
Kosher

Agency

follows IFRA guidelines

reg. compliance

EU Regulation 1223/2009
EU Regulation 1334/2008 & 872/2012

Assay

≥95%

refractive index

n20/D 1.41 (lit.)

bp

131 °C (lit.)

density

0.939 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

caramel; buttery

SMILES string

CCC(=O)C(=O)CC

InChI

1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3

InChI key

KVFQMAZOBTXCAZ-UHFFFAOYSA-N

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General description

3,4-Hexanedione occurs naturally in honey and coffee. It has been proposed as a substitute for diacetyl in butter flavorings.

Biochem/physiol Actions

Odor at 1.0%
Taste at 5 ppm

Pictograms

Flame
GHS02

Signal Word

Warning

Hazard Statements

H226

Precautionary Statements

P210

Hazard Classifications

Flam. Liq. 3

WGK

WGK 1

Flash Point(F)

closed cup

Flash Point(C)

closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

危险化学品

Certificates of Analysis (COA)

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Flavor and free amino acid composition of lavender and eucalyptus honeys.
Bouseta A, et al.
Journal of Food Science, 61(4), 683-687 (1996)
Profiles of volatile compounds and sensory analysis of three blends of coffee: influence of different proportions of Arabica and Robusta and influence of roasting coffee with sugar.
Sanz C, et al.
Journal of the Science of Food and Agriculture, 82(8), 840-847 (2002)
Organoleptic Characteristics of Flavor Materials
Mosciano, G.
Perfumer & Flavorist, 30(5), 49-49 (2005)
Elizabeth I Parkinson et al.
Bioorganic & medicinal chemistry, 19(15), 4635-4643 (2011-07-08)
Carboxylesterases (CE) are ubiquitous enzymes found in both human and animal tissues and are responsible for the metabolism of xenobiotics. This includes numerous natural products, as well as a many clinically used drugs. Hence, the activity of these agents is

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