(2Z)-2-(phenylmethylidene)heptan-1-ol

• ChemBase ID: 294513
• Molecular Formular: C14H20O
• Molecular Mass: 204.308
• Monoisotopic Mass: 204.15141526
• SMILES: CCCCC/C(=C/c1ccccc1)/CO
• Canonical SMILES: CCCCC/C(=C/c1ccccc1)/CO
• InChI: InChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3/b14-11-
• InChIKey: LIPHCKNQPJXUQF-KAMYIIQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(phenylmethylidene)heptan-1-ol
• IUPAC Traditional name: (2Z)-2-(phenylmethylidene)heptan-1-ol
• Synonyms: 2-Benzylideneheptan-1-ol

Database IDs

• CAS Number: 101-85-9
• MDL Number: MFCD00022004
• PubChem SID: 180680044
• PubChem CID: 6076971

CALCULATED PROPERTIES

• Acid pKa: 15.139156
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8374476
• LogD (pH = 7.4): 3.8374476
• Log P: 3.8374476
• Molar Refractivity: 65.8785 cm^3
• Polarizability: 25.568794 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%