1-methylcyclohexane-1-carbaldehyde

• ChemBase ID: 87370
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: O=CC1(CCCCC1)C
• Canonical SMILES: O=CC1(C)CCCCC1
• InChI: InChI=1S/C8H14O/c1-8(7-9)5-3-2-4-6-8/h7H,2-6H2,1H3
• InChIKey: FXZFFVCJWZTTMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcyclohexane-1-carbaldehyde
• IUPAC Traditional name: 1-methylcyclohexane-1-carbaldehyde
• Synonyms: 1-Formyl-1-methylcyclohexane; 1-Methylcyclohexane-1-carboxaldehyde 95%

Database IDs

• CAS Number: 6140-64-3
• MDL Number: MFCD12028616
• PubChem SID: 162074474
• PubChem CID: 11137168

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2875545
• LogD (pH = 7.4): 2.2875545
• Log P: 2.2875545
• Molar Refractivity: 37.4215 cm^3
• Polarizability: 14.80832 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold