Bongardol - ≥95% , CAS No.123690-76-6

CAS: 123690-76-6 Cat. No.: B1018151 分子式: C₃₆H₆₄O₃ 分子量: 544.900

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC1=CC=C(C=C1)O
• IUPAC Name: 2-(4-hydroxyphenyl)ethyl octacosanoate
• InChIKey: NWKOPJFXYGLJSQ-UHFFFAOYSA-N
• INCHI: 1S/C36H64O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36(38)39-33-32-34-28-30-35(37)31-29-34/h28-31,37H,2-27,32-33H2,1H3
• 分子量: 544.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenols
      • Subclass Tyrosols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenols
• Subclass: Tyrosols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tyrosols and derivatives
• Alternative Parents: Fatty acid esters 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosol derivative - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Fatty acyl - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as tyrosols and derivatives. These are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.
• 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

化学的性質と物理的性質

• 分子量: 544.900 g/mol
• XLogP3: 15.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 30
• Exact Mass: 544.486 Da
• Monoisotopic Mass: 544.486 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 498.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 123690-76-6, the molecular formula is C36H64O3, and the molecular weight is 544.900 g/mol. InChIKey NWKOPJFXYGLJSQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.