2-(phenylmethylidene)cyclohexan-1-one

• ChemBase ID: 89222
• Molecular Formular: C13H14O
• Molecular Mass: 186.24966
• Monoisotopic Mass: 186.10446507
• SMILES: O=C1/C(=C/c2ccccc2)/CCCC1
• Canonical SMILES: O=C1CCCC/C/1=C\c1ccccc1
• InChI: InChI=1S/C13H14O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
• InChIKey: VCDPHYIZVFJQCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylmethylidene)cyclohexan-1-one
• IUPAC Traditional name: 2-(phenylmethylidene)cyclohexan-1-one
• Synonyms: 2-(Phenylmethylene)cyclohexan-1-one; 2-Benzylidenecyclohexan-1-one 98%

Database IDs

• CAS Number: 5682-83-7
• MDL Number: MFCD00070483
• PubChem SID: 162076104
• PubChem CID: 5374994

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.542641
• LogD (pH = 7.4): 3.542641
• Log P: 3.542641
• Molar Refractivity: 58.3938 cm^3
• Polarizability: 22.42665 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C

Safety Information

• Storage Warning: Irritant