1-methylcyclobutane-1-carbaldehyde

• ChemBase ID: 236596
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: C1(C=O)(CCC1)C
• Canonical SMILES: O=CC1(C)CCC1
• InChI: InChI=1S/C6H10O/c1-6(5-7)3-2-4-6/h5H,2-4H2,1H3
• InChIKey: NCJXPECBGWEDFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18533416
• PubChem SID: 164292506
• PubChem CID: 20134527

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3984172
• LogD (pH = 7.4): 1.3984172
• Log P: 1.3984172
• Molar Refractivity: 28.2195 cm^3
• Polarizability: 11.123001 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.208

Product Information

• Purity: 95%