3-oxocyclohexane-1-carboxylic acid

• ChemBase ID: 76362
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: O=C(C1CC(=O)CCC1)O
• Canonical SMILES: O=C1CCCC(C1)C(=O)O
• InChI: InChI=1S/C7H10O3/c8-6-3-1-2-5(4-6)7(9)10/h5H,1-4H2,(H,9,10)
• InChIKey: WATQNARHYZXAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 3-oxocyclohexane-1-carboxylic acid
• Synonyms: 3-Oxo-1-cyclohexanecarboxylic acid; 1-Carboxy-3-oxocyclohexane; 3-Oxocyclohexane-1-carboxylic acid; 3-氧代-1-环己烷羧酸

Database IDs

• CAS Number: 16205-98-4
• MDL Number: MFCD01320172
• PubChem SID: 162041268; 24879123
• PubChem CID: 2760252

CALCULATED PROPERTIES

• Acid pKa: 4.2930346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5201271
• LogD (pH = 7.4): -2.2571154
• 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: 70-74°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 93%
• Linear Formula: C6H9(O)CO2H

DETAILS

Sigma Aldrich - 550515

Packaging
1 g in glass bottle