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Merck
CN

14239

2,6,6-Trimethyl-2-cyclohexene-1,4-dione

analytical standard

Synonym(s):

4-Oxoisophorone, Ketoisophorone

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About This Item

Empirical Formula (Hill Notation):
C9H12O2
CAS Number:
1125-21-9
Molecular Weight:
152.19
UNSPSC Code:
85151701
NACRES:
NA.24
PubChem Substance ID:
329750422
EC Number:
214-406-2
Beilstein/REAXYS Number:
2207030
MDL number:
MFCD00043119

Key Documents

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grade

analytical standard

assay

≥98.0% (GC)

shelf life

limited shelf life, expiry date on the label

technique(s)

HPLC: suitable, gas chromatography (GC): suitable

refractive index

n20/D 1.489-1.493, n20/D 1.491 (lit.)

bp

222 °C (lit.), 92-94 °C/11 mmHg (lit.)

mp

26-28 °C (lit.)

application(s)

cleaning products
cosmetics
flavors and fragrances
food and beverages
personal care

format

neat

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

Application

Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.

pictograms

Exclamation mark
GHS07

signalword

Warning

hcodes

H317

Hazard Classifications

Skin Sens. 1

Storage Class

11 - Combustible Solids

wgk

WGK 1

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Certificates of Analysis (COA)

Lot/Batch Number
BCBV2149

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Shoichiro Horita et al.
Chembiochem : a European journal of chemical biology, 16(3), 440-445 (2015-02-03)
(4R,6R)-Actinol can be stereo-selectively synthesized from ketoisophorone by a two-step conversion using a mixture of two enzymes: Candida macedoniensis old yellow enzyme (CmOYE) and Corynebacterium aquaticum (6R)-levodione reductase. However, (4S)-phorenol, an intermediate, accumulates because of the limited substrate range of
Jonathan T Park et al.
Chembiochem : a European journal of chemical biology, 16(5), 811-818 (2015-02-24)
Nitroreductases (NRs) and ene-reductases (ERs) both utilize flavin mononucleotide cofactors but catalyze distinct reactions. NRs reduce nitroaromatics, whereas ERs reduce unsaturated C=C double bonds, and these functionalities are known to somewhat overlap. Recent studies on the ER xenobiotic reductase A

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