(2E,6E)-2,6-bis(phenylmethylidene)cyclohexan-1-one

• ChemBase ID: 295903
• Molecular Formular: C20H18O
• Molecular Mass: 274.35632
• Monoisotopic Mass: 274.1357652
• SMILES: c1ccc(cc1)/C=C\1/C(=O)/C(=C/c2ccccc2)/CCC1
• Canonical SMILES: O=C1/C(=C/c2ccccc2)/CCC/C/1=C\c1ccccc1
• InChI: InChI=1S/C20H18O/c21-20-18(14-16-8-3-1-4-9-16)12-7-13-19(20)15-17-10-5-2-6-11-17/h1-6,8-11,14-15H,7,12-13H2/b18-14+,19-15+
• InChIKey: CTKKGXDAWIAYSA-JSAVKQRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,6E)-2,6-bis(phenylmethylidene)cyclohexan-1-one
• IUPAC Traditional name: (2E,6E)-2,6-bis(phenylmethylidene)cyclohexan-1-one
• Synonyms: 2,6-Dibenzylidenecyclohexanone; 2,6-二苯亚甲基环己酮

Database IDs

• CAS Number: 897-78-9
• EC Number: 212-981-4
• MDL Number: MFCD00019516
• Beilstein Number: 656613
• PubChem SID: 180681434
• PubChem CID: 1550330

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5970874
• LogD (pH = 7.4): 5.5970874
• Log P: 5.5970874
• Molar Refractivity: 88.5402 cm^3
• Polarizability: 33.7589 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 115-119°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%