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Stearyl linoleate - Reagent Grade, high purity , CAS No.17673-53-9
Basic Description
Synonyms
Octadecyl (9Z,12Z)-octadeca-9,12-dienoate | Stearyl linoleate, AldrichCPR | WE(18:0/18:2(9Z,12Z)) | 6762ZSK8IM | 9,12-OCTADECADIENOIC ACID (9Z,12Z)-, OCTADECYL ESTER | XRHTZVUDPQWCBD-MLWYYCKJSA-N | CHEBI:165722 | Octadeca-9,12-dienoic acid octadecyl ester
Specifications & Purity
Reagent grade
Grade
Reagent Grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Fatty Acyls
Subclass
Fatty acid esters
Intermediate Tree Nodes
Wax esters
Direct Parent
Wax monoesters
Alternative Parents
Lineolic acids and derivatives Fatty alcohol esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Wax monoester skeleton - Octadecanoid - Fatty alcohol ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.
External Descriptors
Wax monoesters
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
IUPAC Name
octadecyl (9Z,12Z)-octadeca-9,12-dienoate
INCHI
InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20H,3-11,13,15-17,19,21-35H2,1-2H3/b14-12-,20-18-
InChIKey
XRHTZVUDPQWCBD-MLWYYCKJSA-N
Smiles
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC=CCCCCC
Isomeric SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Molecular Weight
532.92
Reaxy-Rn
18435667
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18435667&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
Not applicable
Flash Point(°C)
Not applicable
Molecular Weight
532.900 g/mol
XLogP3
15.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
32
Exact Mass
532.522 Da
Monoisotopic Mass
532.522 Da
Topological Polar Surface Area
26.300 Ų
Heavy Atom Count
38
Formal Charge
0
Complexity
507.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
2
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
2
Covalently-Bonded Unit Count
1
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