2-(cyclohex-1-en-1-yl)acetaldehyde

• ChemBase ID: 248695
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: C1(=CCCCC1)CC=O
• Canonical SMILES: O=CCC1=CCCCC1
• InChI: InChI=1S/C8H12O/c9-7-6-8-4-2-1-3-5-8/h4,7H,1-3,5-6H2
• InChIKey: PBOBLKQSJBKASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)acetaldehyde
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)acetaldehyde
• Synonyms: 2-(cyclohex-1-en-1-yl)acetaldehyde

Database IDs

• MDL Number: MFCD19300749
• PubChem SID: 164304605
• PubChem CID: 12871773

CALCULATED PROPERTIES

• Acid pKa: 16.293484
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5145622
• LogD (pH = 7.4): 1.5145622
• Log P: 1.5145622
• Molar Refractivity: 38.3456 cm^3
• Polarizability: 14.569685 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.142

Product Information

• Purity: 95%