trans-3-Hexenedioic Acid Dimethyl Ester - ≥98%(GC) , CAS No.25126-93-6

CAS: 25126-93-6 Cat. No.: D135726 Summenformel: C₈H₁₂O₄ Molekulargewicht: 172.18

GRADE & PURITY ≥98%(GC)

Synonyms

SCHEMBL869080 | 3-Hexenedioic acid, 1,6-dimethyl ester, (3E)- | dimethyl hex-3-enedioate | dimethyl (E)-hex-3-enedioate | trans-3-Hexenedioic Acid Dimethyl Ester | (E)-dimethyl hex-3-enedioate | 3-Hexenedioic acid, dimethyl ester, (3E)- | TRANS-2-BUTENE-1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

SCHEMBL869080 | 3-Hexenedioic acid, 1,6-dimethyl ester, (3E)- | dimethyl hex-3-enedioate | dimethyl (E)-hex-3-enedioate | trans-3-Hexenedioic Acid Dimethyl Ester | (E)-dimethyl hex-3-enedioate | 3-Hexenedioic acid, dimethyl ester, (3E)- | TRANS-2-BUTENE-1

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

Kanonisches Lächeln

COC(=O)CC=CCC(=O)OC

IUPAC Name

dimethyl (E)-hex-3-enedioate

InChIKey

CPSQPCGPYWRIPB-ONEGZZNKSA-N

INCHI

1S/C8H12O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-4H,5-6H2,1-2H3/b4-3+

Isomere SMILES

COC(=O)C/C=C/CC(=O)OC

Molekulargewicht

172.18

Reaxy-Rn

1777496

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1777496&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid methyl esters
• Alternative Parents: Dicarboxylic acids and derivatives Methyl esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid methyl ester - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Chloroform, Dichloromethane, Ethyl Acetate and Methanol
• Brechungsindex: 1.45
• Siedepunkt (°C): 125 °C/14.3 mmHg
• Schmelzpunkt (°C): 17 °C
• Molekulargewicht: 172.180 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 172.074 Da
• Monoisotopic Mass: 172.074 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 163.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1