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Merck

16797

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

Product Name

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

InChI key

JRJBVWJSTHECJK-PKNBQFBNSA-N

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+

SMILES string

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

grade

analytical standard

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

Quality Level

100

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Related Categories

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.

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.

pictograms

Environment
GHS09

hcodes

H411

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

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Certificates of Analysis (COA)

Lot/Batch Number
BCCM3288
BCCK6483
BCCG1470
BCCB6051
BCCB5039

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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)
Determination of fragrance allergens and their dermal sensitization quantitative risk assessment (QRA) in 107 spray perfumes
Soo LD, et al.
Journal of Toxicology and Environmental Health. Part A, 81(22), 1173-1185 (2018)
Development of a solid phase dispersion-pressurized liquid extraction method for the analysis of suspected fragrance allergens in leave-on cosmetics
Lamas JP, et al.
Journal of Chromatography A, 1217(52), 8087-8094 (2010)
C Villa et al.
Journal of pharmaceutical and biomedical analysis, 44(3), 755-762 (2007-05-04)
The European legislation on cosmetic products has recently required the declaration of 26 compounds (24 volatile chemicals and 2 natural extracts) on the label of final products when exceeding a stipulated cut-off level. In this work a rapid reliable and

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