1-methylcyclobutane-1-carboxylic acid

• ChemBase ID: 235041
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C(=O)(C1(CCC1)C)O
• Canonical SMILES: OC(=O)C1(C)CCC1
• InChI: InChI=1S/C6H10O2/c1-6(5(7)8)3-2-4-6/h2-4H2,1H3,(H,7,8)
• InChIKey: GCZGQVRHZLOCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-methylcyclobutane-1-carboxylic acid
• Synonyms: 1-methylcyclobutane-1-carboxylic acid; 1-Methylcyclobutanecarboxylic acid

Database IDs

• CAS Number: 32936-76-8
• MDL Number: MFCD15527494
• PubChem SID: 164290951
• PubChem CID: 12757488

CALCULATED PROPERTIES

• Acid pKa: 4.6776767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6746566
• LogD (pH = 7.4): -1.1031908
• Log P: 1.5570334
• Molar Refractivity: 29.1449 cm^3
• Polarizability: 11.591434 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.238

Product Information

• Purity: 95%; 95+%; 97%