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16797

Supelco

3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one

analytical standard

Synonym(s):

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
EC Number:
204-846-3
MDL number:
MFCD00034582
UNSPSC Code:
85151701
PubChem Substance ID:
329751380
NACRES:
NA.24

grade

analytical standard

Quality Level

100

assay

≥90.0% (GC)

shelf life

limited shelf life, expiry date on the label

refractive index

n20/D 1.495-1.505

density

0.93 g/mL at 20 °C (lit.)

application(s)

cleaning products
cosmetics
flavors and fragrances
food and beverages
personal care

format

neat

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

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General description

3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one is a fragrance compound primarily utilized in personal care products, including cosmetics, shampoos, deodorants, air fresheners, etc. It is a well-known fragrance allergen known to induce allergic contact dermatitis and rashes.

Application

3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one may be used as an analytical reference standard for the determination of the analyte in perfumes, leave-on cosmetics, commercial scented products, and fragrance raw materials/perfume oils by various chromatography techniques.

pictograms

Environment
GHS09

hcodes

H411

Hazard Classifications

Aquatic Chronic 2

Storage Class

10 - Combustible liquids

wgk_germany

WGK 2

flash_point_f

230.5 °F - closed cup

flash_point_c

110.3 °C - closed cup

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Sigma-Aldrich

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Quantitative analysis of the 26 allergens for cosmetic labeling in fragrance raw materials and perfume oils
Leijs H, et al.
Journal of Agricultural and Food Chemistry, 53(14), 5487-5491 (2005)

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