(1E)-cyclooct-1-ene-1-carbaldehyde

• ChemBase ID: 54102
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: C1CC(=CCCCC1)C=O
• Canonical SMILES: O=CC1=CCCCCCC1
• InChI: InChI=1S/C9H14O/c10-8-9-6-4-2-1-3-5-7-9/h6,8H,1-5,7H2/b9-6+
• InChIKey: TZBOAAPYTXFCMK-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-cyclooct-1-ene-1-carbaldehyde
• IUPAC Traditional name: (1E)-cyclooct-1-ene-1-carbaldehyde
• Synonyms: (E)-Cyclooct-1-enecarbaldehyde

Database IDs

• MDL Number: MFCD15142793
• PubChem SID: 162058865
• PubChem CID: 11073501

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4710653
• LogD (pH = 7.4): 2.4710653
• Log P: 2.4710653
• Molar Refractivity: 42.9984 cm^3
• Polarizability: 16.414505 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: tech