cyclohept-1-ene-1-carbaldehyde

• ChemBase ID: 796270
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: C1(=CCCCCC1)C=O
• Canonical SMILES: O=CC1=CCCCCC1
• InChI: InChI=1S/C8H12O/c9-7-8-5-3-1-2-4-6-8/h5,7H,1-4,6H2
• InChIKey: XFXBZUGAKSVCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohept-1-ene-1-carbaldehyde
• IUPAC Traditional name: cyclohept-1-ene-1-carbaldehyde
• Synonyms: cyclohept-1-enecarbaldehyde

Database IDs

• CAS Number: 6140-67-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0264966
• LogD (pH = 7.4): 2.0264966
• Log P: 2.0264966
• Molar Refractivity: 38.3974 cm^3
• Polarizability: 14.569685 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%