1-methylcycloheptane-1-carbaldehyde

• ChemBase ID: 248689
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: C1(C=O)(C)CCCCCC1
• Canonical SMILES: O=CC1(C)CCCCCC1
• InChI: InChI=1S/C9H16O/c1-9(8-10)6-4-2-3-5-7-9/h8H,2-7H2,1H3
• InChIKey: UMSZWTBBBMGEAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcycloheptane-1-carbaldehyde
• IUPAC Traditional name: 1-methylcycloheptane-1-carbaldehyde
• Synonyms: 1-methylcycloheptane-1-carbaldehyde

Database IDs

• PubChem SID: 164304599
• PubChem CID: 12251877

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7321231
• LogD (pH = 7.4): 2.7321231
• Log P: 2.7321231
• Molar Refractivity: 42.0225 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): 2.885

Product Information

• Purity: 95%