2-cyclohexylbutanedioic acid

• ChemBase ID: 146063
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C1CCC(CC1)C(CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(C1CCCCC1)CC(=O)O
• InChI: InChI=1S/C10H16O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h7-8H,1-6H2,(H,11,12)(H,13,14)
• InChIKey: FROUMWCGMNOSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexylbutanedioic acid
• IUPAC Traditional name: 2-cyclohexylbutanedioic acid
• Synonyms: Cyclohexylsuccinic acid; 环己基丁二酸

Database IDs

• CAS Number: 1489-63-0
• MDL Number: MFCD00074966
• PubChem SID: 162240262; 24860037
• PubChem CID: 567920

CALCULATED PROPERTIES

• Acid pKa: 4.367873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44630507
• LogD (pH = 7.4): -2.683994
• Log P: 1.7460712
• Molar Refractivity: 49.2619 cm^3
• Polarizability: 19.531307 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: HO2CCH2CH(C6H11)CO2H

DETAILS

Sigma Aldrich - 332194

Packaging
5 g in glass bottle