Calcium citrate - ≥98% , CAS No.7693-13-2

CAS: 7693-13-2 Cat. No.: C194985 분자식: C₁₂H₁₀Ca₃O₁₄ 분자량: 498.43 EC 번호: 231-703-2

GRADE & PURITY ≥98%

Synonyms

Citric acid, calcium salt|7693-13-2|1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt|calcium monocitrate|QCD9FA9PLW|CCRIS 3670|HSDB 243|EINECS 231-703-2|calcium 3-carboxy-3-hydroxypentanedioate|calcium;3-carboxy-3-hydroxypentanedioate|calcium mon

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

Citric acid, calcium salt | 7693-13-2 | 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt | calcium monocitrate | QCD9FA9PLW | CCRIS 3670 | HSDB 243 | EINECS 231-703-2 | calcium 3-carboxy-3-hydroxypentanedioate | calcium;3-carboxy-3-hydroxypentanedioate | calcium mon

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

528772184

정식 스마일

C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Ca+2]

IUPAC Name

calcium;3-carboxy-3-hydroxypentanedioate

InChIKey

PFKGDYCESFRMAP-UHFFFAOYSA-L

INCHI

1S/C6H8O7.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2/p-2

이성체 SMILES

C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Ca+2]

대체 CAS

813-94-5

분자량

498.43

Reaxy-Rn

14429482

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14429482&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Alpha hydroxy acids and derivatives Tertiary alcohols Carboxylic acid salts Organic calcium salts Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Hydroxy acid - Alpha-hydroxy acid - Tertiary alcohol - Carboxylic acid salt - Organic calcium salt - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl 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

화학 및 물리적 특성

• 분자량: 230.190 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 229.974 Da
• Monoisotopic Mass: 229.974 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 216.000
• 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: 2

XLogP3