1-(propan-2-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 236532
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C1(CC1)(C(=O)O)C(C)C
• Canonical SMILES: CC(C1(CC1)C(=O)O)C
• InChI: InChI=1S/C7H12O2/c1-5(2)7(3-4-7)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)
• InChIKey: TUJGKVZBNOHEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-isopropylcyclopropane-1-carboxylic acid
• Synonyms: 1-(propan-2-yl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD19231072
• PubChem SID: 164292442
• PubChem CID: 13707487

CALCULATED PROPERTIES

• Acid pKa: 4.767013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0380653
• LogD (pH = 7.4): -0.73805255
• Log P: 1.8440526
• Molar Refractivity: 33.6935 cm^3
• Polarizability: 13.422073 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.607

Product Information

• Purity: 95%