Dioctanoylglycol - ≥97% , CAS No.627-86-1

CAS: 627-86-1 Cat. No.: D288807 Molecular Weight: 314.46

GRADE & PURITY ≥97%

Synonyms

NSC 97300 | BDBM50529934 | ethane-1,2-diyl dioctanoate | NCGC00162390-01 | Octanoic acid, 1,2-ethanediyl ester | ethylene dicaprylate | CALCIUMDIPROPYLACETATEHYDRATE | dioctanoylglycol | HTNFLUQQANUSLR-UHFFFAOYSA-N | 1,2-Dioctanoylethylene glycol | 2-octa

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

NSC 97300 | BDBM50529934 | ethane-1, 2-diyl dioctanoate | NCGC00162390-01 | Octanoic acid, 1, 2-ethanediyl ester | ethylene dicaprylate | CALCIUMDIPROPYLACETATEHYDRATE | dioctanoylglycol | HTNFLUQQANUSLR-UHFFFAOYSA-N | 1, 2-Dioctanoylethylene glycol | 2-octa

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Specific inhibitor of diacylglycerol kinase.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504750635
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750635
• Canonical Smiles: CCCCCCCC(=O)OCCOC(=O)CCCCCCC
• IUPAC Name: 2-octanoyloxyethyl octanoate
• InChIKey: HTNFLUQQANUSLR-UHFFFAOYSA-N
• INCHI: 1S/C18H34O4/c1-3-5-7-9-11-13-17(19)21-15-16-22-18(20)14-12-10-8-6-4-2/h3-16H2,1-2H3
• Isomeric SMILES: CCCCCCCC(=O)OCCOC(=O)CCCCCCC
• Molecular Weight: 314.46
• Reaxy-Rn: 1798422
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1798422&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Spodoptera litura (1708 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Helicoverpa armigera (708 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 31.44, Max Conc. mM: 100
• Molecular Weight: 314.500 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 17
• Exact Mass: 314.246 Da
• Monoisotopic Mass: 314.246 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 248.000
• 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