Triacontyl acetate , CAS No.41755-58-2

CAS: 41755-58-2 Cat. No.: T352065 Molecular Weight: 480.85 PubChem CID: 3084839

Synonyms

Melissyl acetate | n-Triacontyl acetate | triacontanyl acetate | DTXSID00194579 | OVQVOKLGCDAZBX-UHFFFAOYSA-N | 1-Triacontanol, acetate | starbld0021683 | HY-W127477 | FT-0741096 | Triacontyl acetate | 1-Triacontanol,1-acetate

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Melissyl acetate | n-Triacontyl acetate | triacontanyl acetate | DTXSID00194579 | OVQVOKLGCDAZBX-UHFFFAOYSA-N | 1-Triacontanol, acetate | starbld0021683 | HY-W127477 | FT-0741096 | Triacontyl acetate | 1-Triacontanol, 1-acetate

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C
• IUPAC Name: triacontyl acetate
• InChIKey: OVQVOKLGCDAZBX-UHFFFAOYSA-N
• INCHI: 1S/C32H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32(2)33/h3-31H2,1-2H3
• Isomeric SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C
• WGK Germany: 3
• PubChem CID: 3084839
• Molecular Weight: 480.85

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty alcohol esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohol esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 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
• 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

Chemical and Physical Properties

• Molecular Weight: 480.800 g/mol
• XLogP3: 15.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 30
• Exact Mass: 480.491 Da
• Monoisotopic Mass: 480.491 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 379.000
• 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