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Octadecyl 3-Mercaptopropionate (contains ca. 12% Hexadecyl 3-Mercaptopropionate) - 85%, high purity , CAS No.31778-15-1
Basic Description
Synonyms
CS-0362567 | MFCD00046844 | AS-76204 | DTXSID4067646 | FT-0747749 | Propanoic acid, 3-mercapto-, octadecyl ester | SCHEMBL1573528 | EINECS 250-801-6 | AKOS028108647 | Octadecyl 3-Mercaptopropionate, >/=85%,containsca.12%Hexadecyl3-Mercaptopropionate | 3-M
Specifications & Purity
≥85%
Storage Temp
Store at 2-8°C,Argon charged
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Carboxylic acid derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Carboxylic acid esters
Alternative Parents
Monocarboxylic acids and derivatives Alkylthiols Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Carboxylic acid ester - Monocarboxylic acid or derivatives - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
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.
Names and Identifiers
Pubchem Sid
504757632
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504757632
IUPAC Name
octadecyl 3-sulfanylpropanoate
INCHI
InChI=1S/C21H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(22)18-20-24/h24H,2-20H2,1H3
InChIKey
UCUPUEARJPTGKU-UHFFFAOYSA-N
Smiles
CCCCCCCCCCCCCCCCCCOC(=O)CCS
Isomeric SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCS
Molecular Weight
358.63
Reaxy-Rn
13514808
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13514808&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Air Sensitive,Moisture Sensitive
Flash Point(°C)
281 °C
Melt Point(°C)
28 °C
Molecular Weight
358.600 g/mol
XLogP3
9.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
20
Exact Mass
358.291 Da
Monoisotopic Mass
358.291 Da
Topological Polar Surface Area
27.300 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
256.000
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
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K2309543