4,4-dimethylcyclohexane-1-carbaldehyde

• ChemBase ID: 239429
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: C1(CCC(C=O)CC1)(C)C
• Canonical SMILES: O=CC1CCC(CC1)(C)C
• InChI: InChI=1S/C9H16O/c1-9(2)5-3-8(7-10)4-6-9/h7-8H,3-6H2,1-2H3
• InChIKey: AAEIBLQPASHLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylcyclohexane-1-carbaldehyde
• IUPAC Traditional name: 4,4-dimethylcyclohexane-1-carbaldehyde
• Synonyms: 4,4-dimethylcyclohexane-1-carbaldehyde

Database IDs

• MDL Number: MFCD21321797
• PubChem SID: 164295339
• PubChem CID: 22235295

CALCULATED PROPERTIES

• Acid pKa: 16.391981
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3186064
• LogD (pH = 7.4): 2.3186064
• Log P: 2.3186064
• Molar Refractivity: 41.9442 cm^3
• Polarizability: 16.652328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.845

Product Information

• Purity: 95%