Oleyl Stearate - ≥99% , CAS No.17673-50-6

CAS: 17673-50-6 Cat. No.: O1052293 분자식: C₃₆H₇₀O₂ 분자량: 534.9 PubChem CID: 5367704

등급 & 순도 ≥99%

Storage

Room temperature

사양

사양 및 순도

≥99%

보관 조건

Room temperature

순수함

≥99%

이름과 식별자

정식 스마일

CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC=CCCCCCCCC

IUPAC Name

[(Z)-octadec-9-enyl] octadecanoate

InChIKey

YYDZACXIVKPEAI-ZPHPHTNESA-N

INCHI

1S/C36H70O2/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/h17,19H,3-16,18,20-35H2,1-2H3/b19-17-

이성체 SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC

PubChem CID

5367704

분자량

534.9

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Wax esters
• Direct Parent: Wax monoesters
• Alternative Parents: 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 - 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 534.900 g/mol
• XLogP3: 16.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 33
• Exact Mass: 534.538 Da
• Monoisotopic Mass: 534.538 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 470.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1