(2Z)-2-(phenylmethylidene)heptanal

• ChemBase ID: 288287
• Molecular Formular: C14H18O
• Molecular Mass: 202.29212
• Monoisotopic Mass: 202.1357652
• SMILES: CCCCC/C(=C/c1ccccc1)/C=O
• Canonical SMILES: CCCCC/C(=C/c1ccccc1)/C=O
• InChI: InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-
• InChIKey: HMKKIXGYKWDQSV-KAMYIIQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(phenylmethylidene)heptanal
• IUPAC Traditional name: amyl cinnamic aldehyde
• Synonyms: 2-Benzylideneheptanal

Database IDs

• CAS Number: 122-40-7
• MDL Number: MFCD00006988
• PubChem SID: 180673818
• PubChem CID: 1712058

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.151295
• LogD (pH = 7.4): 4.151295
• Log P: 4.151295
• Molar Refractivity: 64.8956 cm^3
• Polarizability: 25.015635 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%