1,2-diethyl (1R,2R)-cyclohex-4-ene-1,2-dicarboxylate

• ChemBase ID: 142795
• Molecular Formular: C12H18O4
• Molecular Mass: 226.26892
• Monoisotopic Mass: 226.12050906
• SMILES: CCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)OCC
• InChI: InChI=1S/C12H18O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3/t9-,10-/m1/s1
• InChIKey: OWVOHDKOANTMJU-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diethyl (1R,2R)-cyclohex-4-ene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-diethyl (1R,2R)-cyclohex-4-ene-1,2-dicarboxylate
• Synonyms: trans-4-Cyclohexene-1,2-dicarboxylic acid diethyl ester; Diethyl trans-1,2,3,6-tetrahydrophthalate; (±)-Diethyl trans-4-cyclohexene-1,2-dicarboxylate; 反-1,2,3,6-四氢苯甲酸乙酯; 反式-4-环己烯-1,2-二甲酸二乙酯; (±)-反式-4-环己烯-1,2-二甲酸二乙酯

Database IDs

• CAS Number: 5048-50-0
• MDL Number: MFCD06799457
• PubChem SID: 162237021
• PubChem CID: 12358152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7563834
• LogD (pH = 7.4): 1.7563834
• Log P: 1.7563834
• Molar Refractivity: 60.2378 cm^3
• Polarizability: 23.422491 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0%; ≥98.0% (GC)
• Empirical Formula (Hill Notation): C12H18O4

DETAILS

Sigma Aldrich - 726095

Packaging
5 mL in glass bottle