cyclohexane-1,2,4,5-tetracarboxylic acid

• ChemBase ID: 139365
• Molecular Formular: C10H12O8
• Molecular Mass: 260.19748
• Monoisotopic Mass: 260.05321734
• SMILES: C1C(C(CC(C1C(=O)O)C(=O)O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1CC(C(=O)O)C(CC1C(=O)O)C(=O)O
• InChI: InChI=1S/C10H12O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h3-6H,1-2H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
• InChIKey: ZPAKUZKMGJJMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexane-1,2,4,5-tetracarboxylic acid
• IUPAC Traditional name: cyclohexane-1,2,4,5-tetracarboxylic acid
• Synonyms: Cyclohexane-1,2,4,5-tetracarboxylic acid, mixture of cis and trans; 环己烷-1,2,4,5-四甲酸，顺反异构体混合物

Database IDs

• CAS Number: 15383-49-0
• MDL Number: MFCD00435556
• PubChem SID: 162233613; 24881047
• PubChem CID: 2834946

CALCULATED PROPERTIES

• Acid pKa: 3.0425327
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.2791066
• LogD (pH = 7.4): -11.067247
• Log P: -0.44160995
• Molar Refractivity: 52.5656 cm^3
• Polarizability: 20.97992 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >220 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: C6H8(CO2H)4

DETAILS

Sigma Aldrich - 588881

Packaging
5 g in glass bottle