1-hydroxycyclohexane-1-carboxylic acid

• ChemBase ID: 34488
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C1C(CCCC1)(C(=O)O)O
• Canonical SMILES: OC(=O)C1(O)CCCCC1
• InChI: InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)
• InChIKey: BPOVRAAUERBWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxycyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-hydroxycyclohexane-1-carboxylic acid
• Synonyms: 1-Hydroxycyclohexanecarboxylic acid; 1-HYDORXYCYCLOHEXANE CARBOXYLIC ACID

Database IDs

• CAS Number: 1123-28-0
• MDL Number: MFCD00045477
• PubChem SID: 160997795
• PubChem CID: 219640

CALCULATED PROPERTIES

• Acid pKa: 4.054253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4706448
• LogD (pH = 7.4): -2.140306
• Log P: 0.9868239
• Molar Refractivity: 35.3999 cm^3
• Polarizability: 14.09045 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.888

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05224589

MP Biomedicals Rare Chemical collection