Behenyl oleate - ≥97% , CAS No.127566-70-5

CAS: 127566-70-5 Cat. No.: B353137 분자식: C₄₀H₇₈O₂ 분자량: 591.05

GRADE & PURITY ≥97%

Synonyms

Octadec-9-enoic acid docosyl ester, Z | docosanyl 9Z-octadecenoate | Docosyl oleate | docosyl (Z)-octadec-9-enoate | I69QGA8780 | 9-Octadecenoic acid (Z)-, docosyl ester | docosyl 9Z-octadecenoate | HY-W127358 | QKPJNZCOIFUYNE-MOHJPFBDSA-N | UNII-I69QGA87

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

동의어

Octadec-9-enoic acid docosyl ester, Z | docosanyl 9Z-octadecenoate | Docosyl oleate | docosyl (Z)-octadec-9-enoate | I69QGA8780 | 9-Octadecenoic acid (Z)-, docosyl ester | docosyl 9Z-octadecenoate | HY-W127358 | QKPJNZCOIFUYNE-MOHJPFBDSA-N | UNII-I69QGA87

사양 및 순도

≥97%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥97%

이름과 식별자

Pubchem Sid

504771493

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771493

정식 스마일

CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC

IUPAC Name

docosyl (Z)-octadec-9-enoate

InChIKey

QKPJNZCOIFUYNE-MOHJPFBDSA-N

INCHI

1S/C40H78O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h18,24H,3-17,19-23,25-39H2,1-2H3/b24-18-

이성체 SMILES

CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC

분자량

591.05

Reaxy-Rn

19587139

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19587139&ln=

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

• 감도: air sensitive
• 분자량: 591.000 g/mol
• XLogP3: 18.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 37
• Exact Mass: 590.6 Da
• Monoisotopic Mass: 590.6 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 526.000
• 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