(3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

• ChemBase ID: 85646
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: O=C(/C(=C/C1C(=CCCC1(C)C)C)/C)C
• Canonical SMILES: CC1=CCCC(C1/C=C(/C(=O)C)\C)(C)C
• InChI: 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
• InChIKey: JRJBVWJSTHECJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one; 3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
• IUPAC Traditional name: (3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one; 3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
• Synonyms: α-Cetone; Isomethyl-α-ionone; 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one; 3-methyl-4-(2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-one; 3-Methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

Database IDs

• CAS Number: 127-51-5
• EC Number: 204-846-3
• MDL Number: MFCD00034582
• PubChem SID: 24889812; 162072762
• PubChem CID: 5372174

CALCULATED PROPERTIES

• Acid pKa: 19.700863
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.714832
• LogD (pH = 7.4): 3.714832
• Log P: 3.714832
• Molar Refractivity: 66.4458 cm^3
• Polarizability: 25.408705 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.93 g/mL at 20 °C(lit.)

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≤10% iso-β-methylionone basis; ≥85%; ≥85% iso-α-methylionone basis; 95+%; TECH
• Empirical Formula (Hill Notation): C14H22O