2-hydroxycyclohexane-1-carboxylic acid

• ChemBase ID: 68868
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C1(C(CCCC1)O)C(=O)O
• Canonical SMILES: OC1CCCCC1C(=O)O
• InChI: InChI=1S/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)
• InChIKey: SNKAANHOVFZAMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxycyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-hydroxycyclohexane-1-carboxylic acid
• Synonyms: 2-Hydroxycyclohexanecarboxylic acid

Database IDs

• CAS Number: 609-69-8
• MDL Number: MFCD02684437
• PubChem SID: 162034598
• PubChem CID: 271816

CALCULATED PROPERTIES

• Acid pKa: 4.471301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4068456
• LogD (pH = 7.4): -2.1726966
• Log P: 0.65934545
• Molar Refractivity: 35.3614 cm^3
• Polarizability: 14.09045 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%