4-(hydroxymethyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 31366
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(C1CCC(CC1)CO)O
• Canonical SMILES: OCC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C8H14O3/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7,9H,1-5H2,(H,10,11)
• InChIKey: VQMIUUBKKPIDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-(hydroxymethyl)cyclohexane-1-carboxylic acid
• Synonyms: 4-Hydroxymethyl-cyclohexanecarboxylic acid

Database IDs

• CAS Number: 13380-84-2
• MDL Number: MFCD01734677
• PubChem SID: 160994673
• PubChem CID: 202819

CALCULATED PROPERTIES

• Acid pKa: 4.604495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12804875
• LogD (pH = 7.4): -1.904208
• Log P: 0.8184507
• Molar Refractivity: 40.2462 cm^3
• Polarizability: 15.915163 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false