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

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




Chemical identification
Pubchem identifier5372174
CAS identifier127-51-5
DSSTOX identifierDTXSID7027047
IUPAC name3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
SMILESCC1=CCCC(C1C=C(C)C(=O)C)(C)C
InChIInChI=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+
InChIKeyJRJBVWJSTHECJK-PKNBQFBNSA-N
SynonymsIsomethylionone, alpha-; 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-methyl-3-buten-2-one; alpha-Cetone; alpha-Ionone, isomethyl-; Alpha-isomethylionone; 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-; Methyl-alpha-isoionone; Isomethyl-alpha-ionone; 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one; Cetone alpha
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one

Download structure:
2D:MOLMOL2SDF
3D:MOLMOL2SDFPDBPDBQT
Odor profile
Odor classesAromatic, Berry, Citrus, Dairy, Edible oil, Fermented, Floral, Fruity, Grain, Herbs, Maillard, Mineral, Peppers, Pome, Seed spices, Stone spices, Sweet spices, Tropical, Vegetable
Reference[1]
Presence in Children's products
Broad categoryDiapering, Miscellaneous, Toys
SubcategoryBaby Wipes, General Baby products, Clay Toys, Plush Toys, Scented Toys
Chemical classification based on ClassyFire
Chemical kingdomOrganic compounds
Chemical super-classLipids and lipid-like molecules
Chemical classPrenol lipids
Chemical subclassSesquiterpenoids
Synthetic product source
Product sourceFlavouring agent, Food additives, Cosmetics
Reference[1], [2]
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