글루타콘산 - ≥97%(HPLC), used for Glutaconic acid has been used in the preparation of CoA-substrate glutaconyl-CoA by reacting with acetyl-CoA. It may be used in the preparation of 6-chloro-2(2H)-pyranone by reacting with phosphorus pentachloride (PCl5). vario

CAS: 1724-02-3 Cat. No.: G167880 분자식: C₅H₆O₄ 분자량: 130.1 Beilstein Registry Number: 1759560

GRADE & PURITY ≥97%(HPLC)

Synonyms

HMS1786D22 | 1-Propene-1,3-dicarboxylic acid | Pentenedioate | MFCD00002784 | bmse000435 | trans-Glutaconate | (E)-2-Pentenedioic acid | GLUTACONATE | A868340 | CHEBI:15670 | CHEBI:24309 | SCHEMBL12230 | C02214 | A811411 | (2E)-2-Pentenedioic acid | F2136

Storage

2-8°C에서 보관

Shipped In

젖은 얼음

개요

2-펜텐디오산으로도 알려진 글루타콘산은 불포화 디카르복실산입니다. 알칼리 리그닌의 부분 습식 산화(PWO) 과정에서 분해 산물 중 하나로 형성됩니다. 결정 구조를 분석한 결과 이 화합물은 주로 트랜스 변형으로 존재합니다. 글루타콘산의 기하학적 결합 길이와 결합 각도는 Hartree-Fock(HF), 밀도 함수 계산 및 IR 스펙트럼 데이터를 사용하여 얻었습니다.

Specifications

동의어

HMS1786D22 | 1-Propene-1,3-dicarboxylic acid | Pentenedioate | MFCD00002784 | bmse000435 | trans-Glutaconate | (E)-2-Pentenedioic acid | GLUTACONATE | A868340 | CHEBI:15670 | CHEBI:24309 | SCHEMBL12230 | C02214 | A811411 | (2E)-2-Pentenedioic acid | F2136

사양 및 순도

≥97%(HPLC)

애플리케이션

Glutaconic acid has been used in the preparation of CoA-substrate glutaconyl-CoA by reacting with acetyl-CoA. It may be used in the preparation of 6-chloro-2(2H)-pyranone by reacting with phosphorus pentachloride (PCl5).

보관 조건

2-8°C에서 보관

배송

젖은 얼음

순수함

≥97%(HPLC)

이름과 식별자

정식 스마일

C(C=CC(=O)O)C(=O)O

IUPAC Name

(E)-pent-2-enedioic acid

InChIKey

XVOUMQNXTGKGMA-OWOJBTEDSA-N

INCHI

1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+

이성체 SMILES

C(/C=C/C(=O)O)C(=O)O

WGK 독일

3

분자량

130.1

Beilstein

1759560

Reaxy-Rn

1759560

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1759560&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Unsaturated fatty acids Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acyl - Fatty acid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 설명: 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: Dicarboxylic acids

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 130.100 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 130.027 Da
• Monoisotopic Mass: 130.027 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 147.000
• 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