calcium bis(2-hydroxy-4-(methylthio)butyrate) - ≥95% , CAS No.4857-44-7

CAS: 4857-44-7 Cat. No.: C133719 Molecular Weight: 338.45 EC Number: 225-455-4

GRADE & PURITY ≥95%

Synonyms

4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride | alpha-Hydroxy-DL-methionine Calcium Salt | Calcium bis((1)-2-hydroxy-4-(methylthio)butyrate) | 2-HYDROXY-4-(METHYLTHIO)BUTYRICACIDCALCIUMSALT | A827558 | C10H1

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2, 5-dien-1-ylidene)methyl]aniline;hydrochloride | alpha-Hydroxy-DL-methionine Calcium Salt | Calcium bis((1)-2-hydroxy-4-(methylthio)butyrate) | 2-HYDROXY-4-(METHYLTHIO)BUTYRICACIDCALCIUMSALT | A827558 | C10H1

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504756614
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756614
• Canonical Smiles: CSCCC(C(=O)[O-])O.CSCCC(C(=O)[O-])O.[Ca+2]
• IUPAC Name: calcium;2-hydroxy-4-methylsulfanylbutanoate
• InChIKey: ABRVDWASZFDIEH-UHFFFAOYSA-L
• INCHI: 1S/2C5H10O3S.Ca/c2*1-9-3-2-4(6)5(7)8;/h2*4,6H,2-3H2,1H3,(H,7,8);/q;;+2/p-2
• Isomeric SMILES: CSCCC(C(=O)[O-])O.CSCCC(C(=O)[O-])O.[Ca+2]
• WGK Germany: 1
• RTECS: ET4731600
• Molecular Weight: 338.45
• Reaxy-Rn: 11343358
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11343358&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Thia fatty acids
• Alternative Parents: Hydroxy fatty acids Monosaccharides Secondary alcohols Carboxylic acid salts Sulfenyl compounds Organic calcium salts Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Hydroxy fatty acid - Thia fatty acid - Monosaccharide - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Organic calcium salt - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Dialkylthioether - Organooxygen compound - Organic oxide - Alcohol - Organosulfur compound - Hydrocarbon derivative - Organic salt - Organic oxygen compound - Organic zwitterion - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.
• 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

• Molecular Weight: 338.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 338.017 Da
• Monoisotopic Mass: 338.017 Da
• Topological Polar Surface Area: 171.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 88.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3