3-(Acetylthio)propionicAcid - ≥98% , CAS No.41345-70-4

CAS: 41345-70-4 Cat. No.: A136318 Peso molecular: 148.18 Número EC: 625-859-4

GRADE & PURITY ≥98%

Synonyms

DTXSID70294439 | b-acetylthiopropionic acid | N12196 | EN300-206926 | FT-0661395 | propanoic acid, 3-(acetylthio)- | NSC96653 | NSC-96653 | S-Acetyl-3-mercaptopropionic acid | MFCD06208418 | Thioacetic Acid S-(2-Carboxyethyl) Ester | BP-31057 | 3-(Acetylt

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID70294439 | b-acetylthiopropionic acid | N12196 | EN300-206926 | FT-0661395 | propanoic acid, 3-(acetylthio)- | NSC96653 | NSC-96653 | S-Acetyl-3-mercaptopropionic acid | MFCD06208418 | Thioacetic Acid S-(2-Carboxyethyl) Ester | BP-31057 | 3-(Acetylt

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488189137
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189137
• Sonrisas canónicas: CC(=O)SCCC(=O)O
• IUPAC Name: 3-acetylsulfanylpropanoic acid
• InChIKey: AYQXANXXZYKTDL-UHFFFAOYSA-N
• INCHI: 1S/C5H8O3S/c1-4(6)9-3-2-5(7)8/h2-3H2,1H3,(H,7,8)
• Isómeros SMILES: CC(=O)SCCC(=O)O
• WGK Alemania: 3
• Peso molecular: 148.18
• Reaxy-Rn: 1758992
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1758992&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: Thioesters Carbothioic S-esters Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Straight chain fatty acid - Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - Thiocarboxylic acid or derivatives - 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: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Sensibilidad: Air,Moisture sensitive
• Punto de inflamación (°F): >230 °F
• Punto de inflamación (°C): >110 °C
• Punto de ebullición (°C): 128 °C/3 mmHg
• Punto de fusión (°C): 54 °C
• Peso molecular: 148.180 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 148.019 Da
• Monoisotopic Mass: 148.019 Da
• Topological Polar Surface Area: 79.700 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 121.000
• 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: 1