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W342106

Sigma-Aldrich

4-Oxoisophorone

≥98%, FG

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Synonym(s):
2,6,6-Trimethyl-2-cyclohexene-1,4-dione, 4-Oxoisophorone, Ketoisophorone
Empirical Formula (Hill Notation):
C9H12O2
CAS Number:
Molecular Weight:
152.19
FEMA Number:
3421
Beilstein/REAXYS Number:
2207030
EC Number:
Council of Europe no.:
11200
MDL number:
PubChem Substance ID:
Flavis number:
7.109
NACRES:
NA.21

biological source

synthetic

Quality Level

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

assay

≥98%

refractive index

n20/D 1.491 (lit.)

bp

222 °C (lit.)
92-94 °C/11 mmHg (lit.)

mp

26-28 °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

musty; woody; sweet

SMILES string

CC1=CC(=O)CC(C)(C)C1=O

InChI

1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3

InChI key

AYJXHIDNNLJQDT-UHFFFAOYSA-N

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This Item
W267104W317403W313718
4-Oxoisophorone ≥98%, FG

W342106

4-Oxoisophorone

2-Methoxy-4-methylphenol ≥98%, FG

W267104

2-Methoxy-4-methylphenol

2,6-Dimethoxyphenol ≥98%, FG

W313718

2,6-Dimethoxyphenol

organoleptic

musty; woody; sweet

organoleptic

clove; leathery; spicy; smoky; sweet; vanilla

organoleptic

caramel; strawberry; sweet

organoleptic

bacon; meaty; smoky; woody; balsamic; phenolic

biological source

synthetic

biological source

synthetic

biological source

synthetic

biological source

synthetic

food allergen

no known allergens

food allergen

no known allergens

food allergen

no known allergens

food allergen

no known allergens

fragrance allergen

no known allergens

fragrance allergen

no known allergens

fragrance allergen

no known allergens

fragrance allergen

no known allergens

assay

≥98%

assay

≥98%

assay

≥98%

assay

≥98%

General description

4-Oxoisophorone is a flavor compound found in tobacco and saffron.

pictograms

Exclamation mark

signalword

Warning

hcodes

Hazard Classifications

Skin Sens. 1

Storage Class

11 - Combustible Solids

wgk_germany

WGK 1

ppe

dust mask type N95 (US), Eyeshields, Faceshields, Gloves


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Study on the flavor change of tobacco powder during enzymatic hydrolysis and Maillard reaction
Wen DM, et al.
Science and Technology of Food Industry, 12, 038-038 (2012)
Worldwide market screening of saffron volatile composition.
Maggi L, et al.
Journal of the Science of Food and Agriculture, 89(11), 1950-1954 (2009)
Mohamed-Elamir F Hegazy et al.
Zeitschrift fur Naturforschung. C, Journal of biosciences, 63(5-6), 403-408 (2008-08-02)
Stereospecific olefin (C=C) and carbonyl (C=O) reduction of the readily available prochiral compound ketoisophorone (2,2,6-trimethyl-2-cyclohexene-1,4-dione) (1) by Marchantia polymorpha and Nicotiana tabacum cell suspension cultures produce the chiral products (6R)-levodione (2), (4R,5S)-4-hydroxy-3,3,5-trimethylcyclohexanone (3), and (4R,6R)-actinol (4) as well as the
Stefano Raimondi et al.
Journal of biotechnology, 156(4), 279-285 (2011-09-22)
Old yellow enzymes (OYEs, EC 1.6.99.1) are flavin-dependent oxidoreductases that catalyze the stereoselective trans-hydrogenation of the double bond, representing a promising alternative to metal-based catalysis. Bioconversion of ketoisophorone (KIP) by 28 non-conventional yeasts belonging to 16 different species was investigated.
Matthias Lechtenberg et al.
Planta medica, 74(7), 764-772 (2008-05-23)
Extracts from saffron, the dried stigmata from Crocus sativus L., are being used more and more in preclinical and clinical trials for the treatment of cancer and depression. Because of the known quality problems of saffron, HPLC methods on RP(18)

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