1-acetylcyclopropane-1-carboxylic acid

• ChemBase ID: 112972
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C1(CC1)(C(=O)O)C(=O)C
• Canonical SMILES: CC(=O)C1(CC1)C(=O)O
• InChI: InChI=1S/C6H8O3/c1-4(7)6(2-3-6)5(8)9/h2-3H2,1H3,(H,8,9)
• InChIKey: JIOYLBIVCRZUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-acetylcyclopropane-1-carboxylic acid
• Synonyms: 1-acetylcyclopropane-1-carboxylic acid

Database IDs

• CAS Number: 56172-71-5
• PubChem SID: 162097741
• PubChem CID: 14200856

CALCULATED PROPERTIES

• Acid pKa: 3.9961703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87937593
• LogD (pH = 7.4): -2.5274796
• Log P: 0.6337829
• Molar Refractivity: 29.8122 cm^3
• Polarizability: 11.737875 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Product Information

• Purity: >95%