cyclohexane-1,3-dicarboxylic acid

• ChemBase ID: 145273
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C1CC(CC(C1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1CCCC(C1)C(=O)O
• InChI: InChI=1S/C8H12O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
• InChIKey: XBZSBBLNHFMTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexane-1,3-dicarboxylic acid
• IUPAC Traditional name: cyclohexane-1,3-dicarboxylic acid
• Synonyms: 1,3-Cyclohexanedicarboxylic acid, mixture of cis and trans; Cyclohexane-1,3-dicarboxylic acid; 1,3-环己二甲酸（顺反异构体混合物）

Database IDs

• CAS Number: 3971-31-1
• MDL Number: MFCD00134411
• PubChem SID: 162239481; 24863387
• PubChem CID: 107205

CALCULATED PROPERTIES

• Acid pKa: 3.9032474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3842628
• LogD (pH = 7.4): -4.8127675
• Log P: 1.112901
• Molar Refractivity: 40.0858 cm^3
• Polarizability: 15.894539 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-141 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-41
• 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: 95+%; 98%
• Linear Formula: C6H10(CO2H)2

DETAILS

Sigma Aldrich - 375438

Packaging
25 g in poly bottle