(2Z)-2-(phenylmethylidene)octanal

• ChemBase ID: 287041
• Molecular Formular: C15H20O
• Molecular Mass: 216.3187
• Monoisotopic Mass: 216.15141526
• SMILES: CCCCCC/C(=C/c1ccccc1)/C=O
• Canonical SMILES: CCCCCC/C(=C/c1ccccc1)/C=O
• InChI: InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12-
• InChIKey: GUUHFMWKWLOQMM-QINSGFPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(phenylmethylidene)octanal
• IUPAC Traditional name: (2Z)-2-(phenylmethylidene)octanal
• Synonyms: 2-Benzylideneoctanal

Database IDs

• CAS Number: 101-86-0
• MDL Number: MFCD00006989
• PubChem SID: 180672572
• PubChem CID: 1715135

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.595864
• LogD (pH = 7.4): 4.595864
• Log P: 4.595864
• Molar Refractivity: 69.4966 cm^3
• Polarizability: 26.86258 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%