3-cyclopropylpropanoic acid

• ChemBase ID: 275379
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C1(CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCC1CC1
• InChI: InChI=1S/C6H10O2/c7-6(8)4-3-5-1-2-5/h5H,1-4H2,(H,7,8)
• InChIKey: PPZZCMKWRAVJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropylpropanoic acid
• IUPAC Traditional name: 3-cyclopropylpropionic acid
• Synonyms: 3-cyclopropylpropanoic acid; 3-Cyclopropyl-propionic acid

Database IDs

• CAS Number: 5618/3/1
• MDL Number: MFCD02179408
• PubChem SID: 164331289
• PubChem CID: 2758013

CALCULATED PROPERTIES

• Acid pKa: 4.7708406
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38685557
• LogD (pH = 7.4): -1.3890948
• Log P: 1.1896206
• Molar Refractivity: 29.219 cm^3
• Polarizability: 11.591434 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.308

Product Information

• Purity: 95%; 97%