4-methylcyclohexane-1-carbaldehyde

• ChemBase ID: 284447
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: O=CC1CCC(CC1)C
• Canonical SMILES: O=CC1CCC(CC1)C
• InChI: InChI=1S/C8H14O/c1-7-2-4-8(6-9)5-3-7/h6-8H,2-5H2,1H3
• InChIKey: XZUAUDZGDPLDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylcyclohexane-1-carbaldehyde
• IUPAC Traditional name: 4-methylcyclohexane-1-carbaldehyde
• Synonyms: 4-methylcyclohexane-1-carbaldehyde

Database IDs

• MDL Number: MFCD20408107
• PubChem SID: 180669978
• PubChem CID: 13839437

CALCULATED PROPERTIES

• Acid pKa: 16.46185
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0185595
• LogD (pH = 7.4): 2.0185595
• Log P: 2.0185595
• Molar Refractivity: 37.4691 cm^3
• Polarizability: 14.80832 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.326

Product Information

• Purity: 95%