2-cyclobutylacetic acid

• ChemBase ID: 55939
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C(=O)(CC1CCC1)O
• Canonical SMILES: OC(=O)CC1CCC1
• InChI: InChI=1S/C6H10O2/c7-6(8)4-5-2-1-3-5/h5H,1-4H2,(H,7,8)
• InChIKey: FQRMJJJRCOMBKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutylacetic acid
• IUPAC Traditional name: cyclobutylacetic acid
• Synonyms: Cyclobutylacetic acid; 2-cyclobutylacetic acid

Database IDs

• CAS Number: 6540-33-6
• MDL Number: MFCD06411067
• PubChem SID: 162060702
• PubChem CID: 1516411

CALCULATED PROPERTIES

• Acid pKa: 4.7671323
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38373393
• LogD (pH = 7.4): -1.3923788
• Log P: 1.1896206
• Molar Refractivity: 29.219 cm^3
• Polarizability: 11.591434 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.338

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%