2-(1-hydroxycyclohexyl)acetic acid

• ChemBase ID: 18852
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(C(=O)O)C1(O)CCCCC1
• Canonical SMILES: OC(=O)CC1(O)CCCCC1
• InChI: InChI=1S/C8H14O3/c9-7(10)6-8(11)4-2-1-3-5-8/h11H,1-6H2,(H,9,10)
• InChIKey: AADJJWDBCQRALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-hydroxycyclohexyl)acetic acid
• IUPAC Traditional name: (1-hydroxycyclohexyl)acetic acid
• Synonyms: (1-hydroxycyclohexyl)acetic acid; (1-Hydroxy-cyclohexyl)-acetic acid; 2-(1-hydroxycyclohexyl)acetic acid

Database IDs

• CAS Number: 14399-63-4
• MDL Number: MFCD01028654
• PubChem SID: 160982159
• PubChem CID: 248153

CALCULATED PROPERTIES

• Acid pKa: 4.613177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.019367645
• LogD (pH = 7.4): -1.7958736
• Log P: 0.9194582
• Molar Refractivity: 39.9491 cm^3
• Polarizability: 15.915163 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.074

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%