2-cyclopentylacetaldehyde

• ChemBase ID: 271052
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: O=CCC1CCCC1
• Canonical SMILES: O=CCC1CCCC1
• InChI: InChI=1S/C7H12O/c8-6-5-7-3-1-2-4-7/h6-7H,1-5H2
• InChIKey: CEUXIAUEIGSQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentylacetaldehyde
• IUPAC Traditional name: 2-cyclopentylacetaldehyde
• Synonyms: 2-cyclopentylacetaldehyde

Database IDs

• MDL Number: MFCD09744988
• PubChem SID: 164326962
• PubChem CID: 12489866

CALCULATED PROPERTIES

• Acid pKa: 15.951093
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4755731
• LogD (pH = 7.4): 1.4755731
• Log P: 1.4755731
• Molar Refractivity: 32.8946 cm^3
• Polarizability: 12.9650955 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.867

Product Information

• Purity: 95%