2,3-Dimercapto-1-propanol tributyrate - ≥97% , CAS No.58428-97-0

CAS: 58428-97-0 Cat. No.: D469396 Summenformel: C₁₅H₂₆O₄S₂ Molekulargewicht: 334.49 EG-Nummer: 625-577-1

GRADE & PURITY ≥97%

Synonyms

1-Propanol, 2,3-dimercapto-, tributyrate (ester) | Tbdmp cpd | NIOSH/ET6530000 | Butyric acid, thio-, S,S'-(1-(hydroxymethyl)ethylene) ester, butyrate | ET65300000 | SCHEMBL11130739 | 2,3-bis(butanoylsulfanyl)propyl butanoate | 2,3-Dibutanoylthiopropyl bu

Storage

Room temperature

Übersicht

Description

2,3-Dimercapto-1-propanol tributyrate is a thioester analog of triacylglycerol and has been used:in lipase inhibition assay duringin vitroscreening of medicinal plants as antidiabetics with glucosidase and lipase inhibitory activitiesin colorimetric microplate assay for lipase activityto analyze positional specificity of LipG (lipase-encoding gene) toward triacylglycerol by a simple continuous spectrophotometric method

Specifications

Synonyme

1-Propanol, 2,3-dimercapto-, tributyrate (ester) | Tbdmp cpd | NIOSH/ET6530000 | Butyric acid, thio-, S,S'-(1-(hydroxymethyl)ethylene) ester, butyrate | ET65300000 | SCHEMBL11130739 | 2,3-bis(butanoylsulfanyl)propyl butanoate | 2,3-Dibutanoylthiopropyl bu

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

CCCC(=O)OCC(CSC(=O)CCC)SC(=O)CCC

IUPAC Name

2,3-bis(butanoylsulfanyl)propyl butanoate

InChIKey

NHBKXEKEPDILRR-UHFFFAOYSA-N

INCHI

1S/C15H26O4S2/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3

Isomere SMILES

CCCC(=O)OCC(CSC(=O)CCC)SC(=O)CCC

WGK Deutschland

3

Molekulargewicht

334.49

Reaxy-Rn

1884736

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1884736&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Fatty acyl thioesters Thioesters Carboxylic acid esters Carbothioic S-esters Sulfenyl compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acyl thioester - Fatty acid ester - Carbothioic s-ester - Thiocarboxylic acid ester - Carboxylic acid ester - Sulfenyl compound - Thiocarboxylic acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Air sensitive; Hygroscopic
• Brechungsindex: 1.495
• Flammpunkt (°F): 235.4 °F
• Flammpunkt (°C): 113 °C
• Siedepunkt (°C): 156-160 °C/0.15 mmHg
• Molekulargewicht: 334.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 14
• Exact Mass: 334.127 Da
• Monoisotopic Mass: 334.127 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 332.000
• 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