Methyl 2-hydroxybutanoate - ≥95% , CAS No.29674-47-3

CAS: 29674-47-3 Cat. No.: M588620 Fórmula: C₅H₁₀O₃ Peso molecular: 118.13 Número CE: 621-533-0

GRADE & PURITY ≥95%

Synonyms

F71631 | Methyl 2-hydroxybutanoate | Methyl ester of 2-hydroxy-butanoic acid | Methyl .alpha.-hydroxybutyrate | DTXSID00334352 | EN300-124198 | MFCD00229603 | Butanoic acid, 2-hydroxy-, methyl ester | AKOS011495898 | BS-12394 | Butanoic acid, hydroxy-, me

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

F71631 | Methyl 2-hydroxybutanoate | Methyl ester of 2-hydroxy-butanoic acid | Methyl .alpha.-hydroxybutyrate | DTXSID00334352 | EN300-124198 | MFCD00229603 | Butanoic acid, 2-hydroxy-, methyl ester | AKOS011495898 | BS-12394 | Butanoic acid, hydroxy-, me

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at 2-8°C,Argon charged

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

• Pubchem Sid: 504759060
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759060
• Sorrisos canónicos: CCC(C(=O)OC)O
• IUPAC Name: methyl 2-hydroxybutanoate
• InChIKey: DDMCDMDOHABRHD-UHFFFAOYSA-N
• INCHI: 1S/C5H10O3/c1-3-4(6)5(7)8-2/h4,6H,3H2,1-2H3
• SMILES isoméricas: CCC(C(=O)OC)O
• Peso molecular: 118.13
• Reaxy-Rn: 1720822
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720822&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Methyl esters Secondary alcohols Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Methyl ester - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

Propriedades químicas e físicas

• Peso molecular: 118.130 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 118.063 Da
• Monoisotopic Mass: 118.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 79.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referências

1. Dandan Huang, Dezhi Yang, Yang Lv, Jianle Zhou, Liang Li, Jiangping Xu, Xuemei Yang, Zhengzheng Zhou.  (2021)  Lattice water provides hydrogen atom donor to form hydrate: A case study of chlorbipram: m-hydroxybenzoic acid (1:1) cocrystal.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2021.131891]