Dimethyl trans-1,4-Cyclohexanedicarboxylate - ≥96% , CAS No.3399-22-2

CAS: 3399-22-2 Cat. No.: D154216 Molecular Weight: 200.23 Beilstein Registry Number: 2213380 EC Number: 919-945-3

GRADE & PURITY ≥96%

Synonyms

EC 202-347-5 | NCGC00164087-01 | NCGC00164087-02 | Dimethyl cis-1,4-cyclohexanedicarboxylate | dimethylcyclohexane-1,4-dicarboxylate | DTXCID806566 | trans-1,4-Cyclohexanedicarboxylic acid, dimethyl ester | AI3-28580 | DS-5422 | rel-(1r,4r)-Dimethyl cyclo

Storage

Room temperature

Shipped In

Normal

Overview

Dimethyl trans-cyclohexane-1,4-dicarboxylate is an unsaturated ester. Sterically favored conformations of the dimethyl trans-cyclohexane-1,4-dicarboxylate molecule has been reported.

Specifications

Synonyms

EC 202-347-5 | NCGC00164087-01 | NCGC00164087-02 | Dimethyl cis-1, 4-cyclohexanedicarboxylate | dimethylcyclohexane-1, 4-dicarboxylate | DTXCID806566 | trans-1, 4-Cyclohexanedicarboxylic acid, dimethyl ester | AI3-28580 | DS-5422 | rel-(1r, 4r)-Dimethyl cyclo

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488180331
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180331
• Canonical Smiles: COC(=O)C1CCC(CC1)C(=O)OC
• IUPAC Name: dimethyl cyclohexane-1,4-dicarboxylate
• InChIKey: LNGAGQAGYITKCW-UHFFFAOYSA-N
• INCHI: 1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3
• Isomeric SMILES: COC(=O)C1CCC(CC1)C(=O)OC
• WGK Germany: 3
• Molecular Weight: 200.23
• Beilstein: 2213380
• Reaxy-Rn: 1876703
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1876703&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

• Solubility: Soluble in Methanol
• Boil Point(°C): 140°C/20mmHg(lit.)
• Melt Point(°C): 67-69 °C
• Molecular Weight: 200.230 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 200.105 Da
• Monoisotopic Mass: 200.105 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 192.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

References

1. Yongliang Ding, Jiangjun Zhou, Lieshun Cai, Zhongkai Wang, Feng Jiang.  (2023)  Humidity-sensitive and fluorescent bio-based polyhydroxylamides toward sustainable adhesives.  INDUSTRIAL CROPS AND PRODUCTS,      [PMID:] [10.1016/j.indcrop.2023.117423]