ácido 3-(metiltio)propiónico - ≥98%(GC)(T) , CAS No.646-01-5

CAS: 646-01-5 Cat. No.: M158072 Peso molecular: 120.17 Número EC: 211-460-9

GRADE & PURITY ≥98%(GC)(T)

Synonyms

3-methylsulfanylpropionic acid | 3-Methylsulfanyl-Propionic Acid | D87669 | SCHEMBL342851 | 3-(METHYLMERCAPTO)PROPANOIC ACID | 3-(Methylmercapto)propionic Acid | 3-methylsulfanylpropanoic acid | 3-METHYLTHIOPROPIONA | 3-methylthiopropionate | 3(methylthio

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-methylsulfanylpropionic acid | 3-Methylsulfanyl-Propionic Acid | D87669 | SCHEMBL342851 | 3-(METHYLMERCAPTO)PROPANOIC ACID | 3-(Methylmercapto)propionic Acid | 3-methylsulfanylpropanoic acid | 3-METHYLTHIOPROPIONA | 3-methylthiopropionate | 3(methylthio

Especificaciones y pureza

≥98%(GC)(T)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

INHIBITOR

Pureza

≥98%(GC)(T)

Nombres e identificadores

• Pubchem Sid: 488179529
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179529
• Sonrisas canónicas: CSCCC(=O)O
• IUPAC Name: 3-methylsulfanylpropanoic acid
• InChIKey: CAOMCZAIALVUPA-UHFFFAOYSA-N
• INCHI: 1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
• Isómeros SMILES: CSCCC(=O)O
• Peso molecular: 120.17
• Reaxy-Rn: 1743054
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1743054&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Straight chain fatty acids
• Alternative Parents: Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Straight chain fatty acid - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
• External Descriptors: Thia fatty 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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.4870 to 1.4910
• Punto de inflamación (°F): 104°C
• Punto de inflamación (°C): 104°C
• Punto de ebullición (°C): 130°C/15mmHg
• Punto de fusión (°C): ca16°
• Peso molecular: 120.170 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 120.025 Da
• Monoisotopic Mass: 120.025 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 62.700
• 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

Referencias

1. Hongling Fang, Yi Li, Songwei Zhang, Qi Ding, Litian Hu.  (2022)  Novel binary oil-soluble ionic liquids with high lubricating performance.  TRIBOLOGY INTERNATIONAL,      [PMID:] [10.1016/j.triboint.2022.107724]