4-methylidenecyclohexane-1-carboxylic acid

• ChemBase ID: 53454
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C(=O)(C1CCC(=C)CC1)O
• Canonical SMILES: OC(=O)C1CCC(=C)CC1
• InChI: InChI=1S/C8H12O2/c1-6-2-4-7(5-3-6)8(9)10/h7H,1-5H2,(H,9,10)
• InChIKey: DENSHBNKGSMOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylidenecyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-methylidenecyclohexane-1-carboxylic acid
• Synonyms: 4-Methylidenecyclohexane-1-carboxylic acid

Database IDs

• CAS Number: 934-69-0
• MDL Number: MFCD17167321
• PubChem SID: 162058217
• PubChem CID: 14831547

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.0623175
• LogD (pH = 7.4): -0.71125066
• Log P: 1.8295298
• Molar Refractivity: 38.172 cm^3
• Polarizability: 15.010765 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.813439
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 52 - 54 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%