Dimethyl cis-4-Cyclohexene-1,2-dicarboxylate - ≥97%(GC) , CAS No.4841-84-3

CAS: 4841-84-3 Cat. No.: D155826 Molecular Weight: 198.22 EC Number: 964-921-8

GRADE & PURITY ≥97%(GC)

Synonyms

SCHEMBL418068 | AKOS027327414 | Dimethyl cis-4-Cyclohexene-1,2-dicarboxylate | 1,2-DIMETHYL (1R,2S)-CYCLOHEX-4-ENE-1,2-DICARBOXYLATE | dimethyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate | (1R,2S)-dimethyl cyclohex-4-ene-1,2-dicarboxylate | Dimethyl cis-1,2

Storage

Room temperature

Shipped In

Normal

Overview

Epoxidation of dimethyl cis-1,2,3,6-tetrahydrophthalate has been reported. Desymmetrization of dimethyl cis-1,2,3,6-tetrahydrophthalate to (1S,2R)-1-methyl-cis-1,2,3,6-tetra-hydrophthalate has been reported.
Dimethyl cis-1,2,3,6-tetrahydrophthalate may be used in chemical synthesis.

Specifications

Synonyms

SCHEMBL418068 | AKOS027327414 | Dimethyl cis-4-Cyclohexene-1, 2-dicarboxylate | 1, 2-DIMETHYL (1R, 2S)-CYCLOHEX-4-ENE-1, 2-DICARBOXYLATE | dimethyl (1R, 2S)-cyclohex-4-ene-1, 2-dicarboxylate | (1R, 2S)-dimethyl cyclohex-4-ene-1, 2-dicarboxylate | Dimethyl cis-1, 2

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488196872
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196872
• Canonical Smiles: COC(=O)C1CC=CCC1C(=O)OC
• IUPAC Name: dimethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate
• InChIKey: DVVAGRMJGUQHLI-OCAPTIKFSA-N
• 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+
• Isomeric SMILES: COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)OC
• WGK Germany: 3
• Molecular Weight: 198.22
• Reaxy-Rn: 1876401
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1876401&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Methyl esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Refractive Index: 1.4700 to 1.4740
• Flash Point(°F): >230°F
• Flash Point(°C): >110 °C
• Boil Point(°C): 142°C/20mmHg
• Molecular Weight: 198.220 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 198.089 Da
• Monoisotopic Mass: 198.089 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 231.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1