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93192

α-Cetone

Name: α-Cetone
Brand: SIGMA

odorant used in allergy studies

Synonym(s):

3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, α-Cetone, Isomethyl-α-ionone

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About This Item

Empirical Formula (Hill Notation):

C₁₄H₂₂O

CAS Number:

127-51-5

Molecular Weight:

206.32

NACRES:

NA.52

PubChem Substance ID:

57653524

UNSPSC Code:

12352200

EC Number:

204-846-3

MDL number:

MFCD00034582

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Properties

grade

Molecular Biology

Quality Segment

100

form

liquid

composition

iso-ɑ-methylionone, ≥85% , iso-β-methylionone, ≤10%

density

0.93 g/mL at 20 °C (lit.)

storage temp.

room temp

SMILES string

CC(=O)C(\C)=C\C1C(C)=CCCC1(C)C

InChI

1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+

InChI key

JRJBVWJSTHECJK-PKNBQFBNSA-N

Description

General description

3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one is fragrant sensitizer added frequently to deodorants and perfumes. It is one of the allergens responsible for axillary dermatitis.

Application

Suitable for

contact sensitization studies to identify allergens present in cosmetic preparations
elucidation of molecular pathways related to allergic reactions
analytical standard

Hazard Classifications

Aquatic Chronic 2

Storage Class

10 - Combustible liquids

wgk

WGK 2

flash_point_f

230.5 °F - closed cup

flash_point_c

110.3 °C - closed cup

ppe

Eyeshields, Gloves

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