(1R,2R)-cyclohex-4-ene-1,2-dicarboxylic acid

• ChemBase ID: 142794
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: C1C=CC[C@H]([C@@H]1C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CC=CC[C@H]1C(=O)O
• InChI: InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1
• InChIKey: ILUAAIDVFMVTAU-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-cyclohex-4-ene-1,2-dicarboxylic acid
• IUPAC Traditional name: (1R,2R)-cyclohex-4-ene-1,2-dicarboxylic acid
• Synonyms: trans-1,2,3,6-Tetrahydrophthalic acid; (±)-trans-4-Cyclohexene-1,2-dicarboxylic acid; 反式-1,2,3,6-四氢邻苯二甲酸; (±)-反式-4-环己烯-1,2-二甲酸

Database IDs

• CAS Number: 15573-40-7
• MDL Number: MFCD07371416
• Beilstein Number: 3201285
• PubChem SID: 162237020
• PubChem CID: 7045644

CALCULATED PROPERTIES

• Acid pKa: 3.8187265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0813432
• LogD (pH = 7.4): -4.0315948
• Log P: 0.75097936
• Molar Refractivity: 41.2024 cm^3
• Polarizability: 15.641671 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: ≥97.5% (GC); 97.5-102.5% (T); 98%
• Empirical Formula (Hill Notation): C8H10O4

DETAILS

Sigma Aldrich - 726109

Packaging
1 g in glass bottle