(1r,4r)-cyclohexane-1,4-dicarboxylic acid

• ChemBase ID: 69871
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: [C@@H]1(CC[C@@H](CC1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-
• InChIKey: PXGZQGDTEZPERC-IZLXSQMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-cyclohexane-1,4-dicarboxylic acid
• IUPAC Traditional name: (1r,4r)-cyclohexane-1,4-dicarboxylic acid
• Synonyms: (1r,4r)-cyclohexane-1,4-dicarboxylic acid; trans-1,4-Cyclohexanedicarboxylic acid; trans-1,4-Cyclohexanedicarboxylic acid; 反-1,4-环己烷二甲酸

Database IDs

• CAS Number: 619-82-9
• EC Number: 210-614-2
• MDL Number: MFCD00066203
• PubChem SID: 24892294; 162035596
• PubChem CID: 14106

CALCULATED PROPERTIES

• Acid pKa: 3.9035728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3840083
• LogD (pH = 7.4): -4.8126807
• 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: >300 °C(lit.); >300°C
• Hydrophobicity(logP): 0.32

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 93%; 95%; 95+%
• Linear Formula: C6H10(CO2H)2

DETAILS

Sigma Aldrich - C100757

Packaging
5 g in glass bottle