2-cyclohexylacetaldehyde

• ChemBase ID: 87231
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: O=CCC1CCCCC1
• Canonical SMILES: O=CCC1CCCCC1
• InChI: InChI=1S/C8H14O/c9-7-6-8-4-2-1-3-5-8/h7-8H,1-6H2
• InChIKey: JJMDTERTPNYIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexylacetaldehyde
• IUPAC Traditional name: 2-cyclohexylacetaldehyde
• Synonyms: Cyclohexylacetaldehyde; 2-cyclohexylacetaldehyde

Database IDs

• CAS Number: 5664-21-1
• MDL Number: MFCD02261737
• PubChem SID: 162074347
• PubChem CID: 316627

CALCULATED PROPERTIES

• Acid pKa: 15.951097
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9201417
• LogD (pH = 7.4): 1.9201417
• Log P: 1.9201417
• Molar Refractivity: 37.4956 cm^3
• Polarizability: 14.80832 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.426

Safety Information

• Storage Warning: Irritant/Store at -20°C/Store under Argon

Product Information

• Purity: 95%