16797
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
analytical standard
Sinónimos:
α-Cetone, Isomethyl-α-ionone
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Fórmula empírica (notación de Hill):
C14H22O
Número CAS:
Peso molecular:
206.32
NACRES:
NA.24
PubChem Substance ID:
UNSPSC Code:
85151701
EC Number:
204-846-3
MDL number:
Servicio técnico
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analytical standard
Quality Level
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
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.
hcodes
pcodes
Hazard Classifications
Aquatic Chronic 2
Clase de almacenamiento
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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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)