3-Mercaptohexyl butyrate

Base Information

• Chemical Name: 3-Mercaptohexyl butyrate
• CAS No.: 136954-21-7
• Molecular Formula: C10H20O2S
• Molecular Weight: 204.33
• European Community (EC) Number: 603-988-7,924-791-5
• UNII: RGA574NASM
• DSSTox Substance ID: DTXSID10869867
• Nikkaji Number: J676.706K
• Wikidata: Q27288107
• Metabolomics Workbench ID: 48384
• Mol file: 136954-21-7.mol

Synonyms:3-Mercaptohexyl butyrate;136954-21-7;3-sulfanylhexyl butanoate;3-Thiohexyl butyrate;3-Thiohexyl butanoate;3-Mercaptohexyl butanoate;FEMA no. 3852;3-Mercaptohexyl butyrate [FHFI];(+/-)-3-Mercaptohexyl butyrate;3-Mercaptohexyl butyrate, (+/-)-;UNII-RGA574NASM;Butanoic acid, 3-mercaptohexyl ester;RGA574NASM;3-sulanylhexyl butanoate;3-Sulfanylhexyl butyrate #;SCHEMBL111564;FEMA 3852;DTXSID10869867;CHEBI:165640;Butyric acid 3-mercaptohexyl ester;butanoic acid 3-mercaptohexyl ester;MFCD08457873;AKOS015898602;A807232;J-640415;J-800448;Q27288107

Chemical Property of 3-Mercaptohexyl butyrate

Chemical Property:

• Appearance/Colour: clear liquid
• Vapor Pressure: 0.00593mmHg at 25°C
• Refractive Index: 1.46
• Boiling Point: 272.9 °C at 760 mmHg
• PKA: 10.43±0.10(Predicted)
• Flash Point: 140 °C
• PSA: 65.10000
• Density: 0.966 g/cm³
• LogP: 2.81830
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 204.11840105
• Heavy Atom Count: 13
• Complexity: 137

Purity/Quality:

99% ^*data from raw suppliers

3-MERCAPTOHEXYL BUTYRATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(CCOC(=O)CCC)S