Stearyl linoleate - Reagent grade , CAS No.17673-53-9

CAS: 17673-53-9 Cat. No.: S478753 Molecular Weight: 532.92 EC Number: 241-653-3

GRADE & PURITY Reagent Grade

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

Storage

Room temperature

Specifications

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

Storage

Room temperature

Grade

Reagent Grade

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC=CCCCCC
• IUPAC Name: octadecyl (9Z,12Z)-octadeca-9,12-dienoate
• InChIKey: XRHTZVUDPQWCBD-MLWYYCKJSA-N
• 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-
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters
        • Level5 Wax esters
          • Level6 Wax monoesters

• 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.

DOI: 10.1186/s13321-016-0174-y

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