4-methylcyclohex-3-en-1-one

• ChemBase ID: 173489
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: C1C(=O)CCC(=C1)C
• Canonical SMILES: CC1=CCC(=O)CC1
• InChI: InChI=1S/C7H10O/c1-6-2-4-7(8)5-3-6/h2H,3-5H2,1H3
• InChIKey: POKCGQXKNIJLCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylcyclohex-3-en-1-one
• IUPAC Traditional name: 4-methylcyclohex-3-en-1-one
• Synonyms: 4-Methyl-3-cyclohexenone; 4-Methyl-3-cyclohexen-1-one (contain up to 10% 4-methyl cyclohexanone)

Database IDs

• CAS Number: 5259-65-4
• PubChem SID: 164229399
• PubChem CID: 78913

CALCULATED PROPERTIES

• Acid pKa: 16.262745
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3696339
• LogD (pH = 7.4): 1.3696339
• Log P: 1.3696339
• Molar Refractivity: 33.646 cm^3
• Polarizability: 12.725457 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colourless Oil

Safety Information

• Storage Condition: -86?C Freezer

DETAILS

Toronto Research Chemicals - M294635

A Leinamycin intermediate.