4-oxocyclohexane-1-carboxylic acid

• ChemBase ID: 90959
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: O=C(C1CCC(=O)CC1)O
• Canonical SMILES: O=C1CCC(CC1)C(=O)O
• InChI: InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)
• InChIKey: OWLXUYGCLDGHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-oxo-chca; 4-oxocyclohexanecarboxylate
• Synonyms: 4-Oxocyclohexanecarboxylic acid 97%; 4-oxocyclohexanecarboxylic acid; Cyclohexanone-4-carboxylic acid; 4-Oxocyclohexanecarboxylic acid; 4-羰基环己羧酸

Database IDs

• CAS Number: 874-61-3
• MDL Number: MFCD00102035
• PubChem SID: 162077663
• PubChem CID: 192730

CALCULATED PROPERTIES

• Acid pKa: 4.298703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51481825
• LogD (pH = 7.4): -2.2529984
• Log P: 0.71093875
• Molar Refractivity: 34.4873 cm^3
• Polarizability: 13.554647 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): -0.652

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%