Methyl thiobutyrate - ≥98% , CAS No.2432-51-1

CAS: 2432-51-1 Cat. No.: M102997 Fórmula: C₅H₁₀OS Peso molecular: 118.2 Número CE: 219-407-1

GRAU & PUREZA ≥98%

Synonyms

FEMA 3310 | Methyl thiobutanoate | METHYL THIOBUTYRATE [FHFI] | Methyl thiobutyrate, natural, 98%, FG | S-Methyl butanethioate | Methanethiol butyrate | MFCD00009872 | SCHEMBL722981 | s-Methyl thiobutanoate | CHEBI:89255 | LS-13066 | GRLJIIJNZJVMGP-UHFFFA

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

FEMA 3310 | Methyl thiobutanoate | METHYL THIOBUTYRATE [FHFI] | Methyl thiobutyrate, natural, 98%, FG | S-Methyl butanethioate | Methanethiol butyrate | MFCD00009872 | SCHEMBL722981 | s-Methyl thiobutanoate | CHEBI:89255 | LS-13066 | GRLJIIJNZJVMGP-UHFFFA

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

508811373

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508811373

Sorrisos canónicos

CCCC(=O)SC

IUPAC Name

S-methyl butanethioate

InChIKey

GRLJIIJNZJVMGP-UHFFFAOYSA-N

INCHI

1S/C5H10OS/c1-3-4-5(6)7-2/h3-4H2,1-2H3

SMILES isoméricas

CCCC(=O)SC

WGK Alemanha

3

Número UN

1993

Peso molecular

118.2

Reaxy-Rn

1848987

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1848987&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acyl thioesters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acyl thioesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acyl thioesters
• Alternative Parents: Thioesters Carbothioic S-esters Sulfenyl compounds Carboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acyl thioester - Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl 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

Propriedades químicas e físicas

• Índice de refração: 142-143 °C
• Ponto de inflamação (°F): 93.2 °F
• Ponto de inflamação (°C): 34 °C
• Ponto de ebulição (°C): 142-143°C/757mmHg
• Peso molecular: 118.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 118.045 Da
• Monoisotopic Mass: 118.045 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 61.100
• 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: 1