3-methylidenecyclobutane-1-carboxylic acid

• ChemBase ID: 54220
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: C1(C(=O)O)CC(=C)C1
• Canonical SMILES: OC(=O)C1CC(=C)C1
• InChI: InChI=1S/C6H8O2/c1-4-2-5(3-4)6(7)8/h5H,1-3H2,(H,7,8)
• InChIKey: NNKLICLIBKMDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylidenecyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-methylidenecyclobutane-1-carboxylic acid
• Synonyms: 3-Methylenecyclobutanecarboxylic acid; 3-Methylidenecyclobutane-1-carboxylic acid; 3-Methylenecyclobutane-1-carboxylic acid 97%

Database IDs

• CAS Number: 15760-36-8
• MDL Number: MFCD00101901
• PubChem SID: 162058983
• PubChem CID: 27475

CALCULATED PROPERTIES

• Acid pKa: 4.6082096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.002821319
• LogD (pH = 7.4): -1.7791338
• Log P: 0.94039243
• Molar Refractivity: 28.97 cm^3
• Polarizability: 11.343062 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-103/8.3°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%