Dimethyl glutaconate - ≥97%(GC) , CAS No.5164-76-1

CAS: 5164-76-1 Cat. No.: D170731 分子式: C₇H₁₀O₄ 分子量: 158.15 Beilstein Registry Number: 1724170 EC番号: 684-568-0

GRADE & PURITY ≥97%(GC)

Synonyms

Q63399975 | Dimethyl glutaconate, >=97.0% (GC) | STL146644 | 1,5-DIMETHYL (2E)-PENT-2-ENEDIOATE | AKOS005720779 | Dimethyl (2E)-2-pentenedioate # | EN300-364795 | Glutaconic acid, dimethyl ester | (E)-dimethylpent-2-enedioate | dimethyl (2E)-pent-2-enedio

Storage

Room temperature

Shipped In

Normal

概要

Dimethyl glutaconate, also known as dimethyl 2-pentenoate, is a diester. It reacts with salicaldehyde in the presence of piperidine to form a coumarin-fused electron deficient diene.
Dimethyl glutaconate may be used in the synthesis of: ? dimethyl 3-[(Z)-1-propenyl]glutarate ? phenanthridinone derivatives ? substituted benzenes

Specifications

同義語

Q63399975 | Dimethyl glutaconate, >=97.0% (GC) | STL146644 | 1,5-DIMETHYL (2E)-PENT-2-ENEDIOATE | AKOS005720779 | Dimethyl (2E)-2-pentenedioate # | EN300-364795 | Glutaconic acid, dimethyl ester | (E)-dimethylpent-2-enedioate | dimethyl (2E)-pent-2-enedio

仕様と純度

≥97%(GC)

保管条件

Room temperature

入荷

Normal

純度

≥97%(GC)

名前と識別子

パブケム・シド

528771883

カノニカル・スマイル

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

IUPAC Name

dimethyl (E)-pent-2-enedioate

InChIKey

SKCGFFOFYXLNCG-ONEGZZNKSA-N

INCHI

1S/C7H10O4/c1-10-6(8)4-3-5-7(9)11-2/h3-4H,5H2,1-2H3/b4-3+

異性体SMILES

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

WGKドイツ

3

分子量

158.15

Beilstein

1724170

Reaxy-Rn

1771713

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1771713&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: 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 Enoate esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid methyl ester - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 説明: 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

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作用メカニズム

化学的性質と物理的性質

• 屈折率: 1.452
• 引火点（°F）: >212 °F
• 引火点（°C）: >100 °C
• 分子量: 158.150 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 158.058 Da
• Monoisotopic Mass: 158.058 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 171.000
• 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