1,2-dimethyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate

• ChemBase ID: 149931
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)OC
• InChI: InChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-4,7-8H,5-6H2,1-2H3/t7-,8+
• InChIKey: DVVAGRMJGUQHLI-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dimethyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
• Synonyms: cis-4-Cyclohexene-1,2-dicarboxylic acid dimethyl ester; Dimethyl cis-1,2,3,6-tetrahydrophthalate; Dimethyl cis-4-cyclohexene-1,2-dicarboxylate; Dimethyl cis-1,2,3,6-tetrahydrophthalate; 顺式-4-环己烯-1,2-二甲酸二甲酯; 顺-1,2,3,6-四氢邻苯二甲酸二甲酯

Database IDs

• CAS Number: 4841-84-3
• MDL Number: MFCD00209581
• PubChem SID: 162244093; 24861699
• PubChem CID: 10867283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0427675
• LogD (pH = 7.4): 1.0427675
• Log P: 1.0427675
• Molar Refractivity: 50.7406 cm^3
• Polarizability: 19.761414 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141-142 °C/20 mmHg(lit.); 141-142°C/20mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.145; 1.145 g/mL at 25 °C(lit.)
• Refractive Index: 1.4730; n20/D 1.472(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H14O4

DETAILS

Sigma Aldrich - 349674

Packaging
10 g in glass bottle