3-Mercaptohexyl hexanoate

Base Information

• Chemical Name: 3-Mercaptohexyl hexanoate
• CAS No.: 136954-22-8
• Molecular Formula: C12H24 O2 S
• Molecular Weight: 232.3828
• European Community (EC) Number: 603-989-2
• UNII: 023W2KD2VX
• DSSTox Substance ID: DTXSID70869868
• Nikkaji Number: J1.544.203D
• Wikidata: Q27231490
• Metabolomics Workbench ID: 47924
• Mol file: 136954-22-8.mol

Synonyms:3-Mercaptohexyl hexanoate;136954-22-8;3-Sulfanylhexyl hexanoate;3-Thiohexyl caproate;3-Mercaptohexyl caproate;Hexanoic acid, 3-mercaptohexyl ester;FEMA no. 3853;(+/-)-3-Mercaptohexyl hexanoate;3-Mercaptohexyl hexanoate [FHFI];UNII-023W2KD2VX;3-Mercaptohexyl hexanoate, (+/-)-;023W2KD2VX;Hexanoic acid 3-mercaptohexyl ester;3-sulanylhexyl hexanoate;3-Sulfanylhexyl hexanoate #;SCHEMBL725852;DTXSID70869868;CHEBI:173672;3-mercaptohexyl hexanoate, AldrichCPR;AKOS015898603;O-ACETYLRICINOLEICACIDMETHYLESTER;Q27231490

Chemical Property of 3-Mercaptohexyl hexanoate

Chemical Property:

• Vapor Pressure: 0.000716mmHg at 25°C
• Boiling Point: 307.6 °C at 760 mmHg
• PKA: 10.43±0.10(Predicted)
• Flash Point: 168.5 °C
• PSA: 65.10000
• Density: 0.95 g/cm³
• LogP: 3.59850
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 232.14970118
• Heavy Atom Count: 15
• Complexity: 160

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)OCCC(CCC)S
• Uses: 3-Mercaptohexyl Hexanoate is a perfume compound.