cis-9，10-Epoxystearic acid - ≥98% , CAS No.24560-98-3

CAS: 24560-98-3 Cat. No.: C769781 Molecular Weight: 298.46 PubChem CID: 119250

GRADE & PURITY ≥98%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

cis-9,10-Epoxystearic acid (cis-9,10-Epoxyoctadecanoic acid) is an endogenous constituent in human blood and urine. cis-9,10-Epoxystearic acid (cis-9,10-Epoxyoctadecanoic acid) can be produced from ol

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCCCC1C(O1)CCCCCCCC(=O)O
• IUPAC Name: 8-[(2S,3R)-3-octyloxiran-2-yl]octanoic acid
• InChIKey: IMYZYCNQZDBZBQ-SJORKVTESA-N
• INCHI: 1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m1/s1
• Isomeric SMILES: CCCCCCCC[C@@H]1[C@@H](O1)CCCCCCCC(=O)O
• PubChem CID: 119250
• Molecular Weight: 298.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Lineolic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Lineolic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Lineolic acids and derivatives
• Alternative Parents: Medium-chain fatty acids Epoxy fatty acids Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Octadecanoid - Medium-chain fatty acid - Epoxy fatty acid - Heterocyclic fatty acid - Fatty acid - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
• External Descriptors: Other Octadecanoids

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

• Melt Point(°C): 58-60° C
• Molecular Weight: 298.500 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 15
• Exact Mass: 298.251 Da
• Monoisotopic Mass: 298.251 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 265.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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