3-cyclobutylpropanoic acid

• ChemBase ID: 31675
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C(=O)(CCC1CCC1)O
• Canonical SMILES: OC(=O)CCC1CCC1
• InChI: InChI=1S/C7H12O2/c8-7(9)5-4-6-2-1-3-6/h6H,1-5H2,(H,8,9)
• InChIKey: VNCXJXZUMVHKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclobutylpropanoic acid
• IUPAC Traditional name: 3-cyclobutylpropanoic acid
• Synonyms: 3-cyclobutylpropanoic acid; 3-Cyclobutyl-propionic acid

Database IDs

• CAS Number: 4415-84-3
• MDL Number: MFCD08061939
• PubChem SID: 160994982
• PubChem CID: 13155029

CALCULATED PROPERTIES

• Acid pKa: 4.867649
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9113701
• LogD (pH = 7.4): -0.8577787
• Log P: 1.6341894
• Molar Refractivity: 33.82 cm^3
• Polarizability: 13.422073 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.867

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%