Dioctyl 2-hydroxybutanedioate - ≥98% , CAS No.15763-02-7

CAS: 15763-02-7 Cat. No.: D978172 Formule: C₂₀H₃₈O₅ Poids moléculaire: 358.5 PubChem CID: 9820174

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)O
• IUPAC Name: dioctyl 2-hydroxybutanedioate
• InChIKey: CNHQWLUGXFIDAT-UHFFFAOYSA-N
• INCHI: 1S/C20H38O5/c1-3-5-7-9-11-13-15-24-19(22)17-18(21)20(23)25-16-14-12-10-8-6-4-2/h18,21H,3-17H2,1-2H3
• Isomères SMILES: CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)O
• PubChem CID: 9820174
• Poids moléculaire: 358.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty alcohol esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty alcohol esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohol esters
• Alternative Parents: Fatty acid esters Beta hydroxy acids and derivatives Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol ester - Fatty acid ester - Beta-hydroxy acid - Hydroxy acid - Dicarboxylic acid or derivatives - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 358.500 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 19
• Exact Mass: 358.272 Da
• Monoisotopic Mass: 358.272 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 330.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1