1-(4-methylcyclohex-3-en-1-yl)ethan-1-one

• ChemBase ID: 122894
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: C1=C(CCC(C(=O)C)C1)C
• Canonical SMILES: CC1=CCC(CC1)C(=O)C
• InChI: InChI=1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h3,9H,4-6H2,1-2H3
• InChIKey: HOBBEYSRFFJETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylcyclohex-3-en-1-yl)ethan-1-one
• IUPAC Traditional name: 4-acetyl-1-methylcyclohexene
• Synonyms: 1-(4-methylcyclohex-3-en-1-yl)ethanone; 4-Acetyl-1-methyl-1-cyclohexene

Database IDs

• CAS Number: 6090-09-1
• MDL Number: MFCD00010612
• PubChem SID: 162217247
• PubChem CID: 93019

CALCULATED PROPERTIES

• Acid pKa: 19.428392
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1012216
• LogD (pH = 7.4): 2.1012216
• Log P: 2.1012216
• Molar Refractivity: 42.7956 cm^3
• Polarizability: 16.414505 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%