Decyl Decanoate - ≥95% , CAS No.1654-86-0

CAS: 1654-86-0 Cat. No.: D154833 Formula: C₂₀H₄₀O₂ Molecular Weight: 312.53 Beilstein Registry Number: 2(4)1045

GRADE & PURITY ≥95%

Synonyms

WE(10:0/10:0)|n-Capric acid n-decyl ester|Decyl decanoate #|Decanoic Acid Decyl Ester|1-DECYL DECANOATE|DECANOIC ACID, DECYL ESTER|Capryl caprate|decyl caprate|Decyl decanoate

Storage

Room temperature,Cool

Shipped In

Normal

Specifications

Synonyms

WE(10:0/10:0) | n-Capric acid n-decyl ester | Decyl decanoate # | Decanoic Acid Decyl Ester | 1-DECYL DECANOATE | DECANOIC ACID, DECYL ESTER | Capryl caprate | decyl caprate | Decyl decanoate

Specifications & Purity

≥95%

Storage

Room temperature,Cool

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Canonical Smiles

CCCCCCCCCCOC(=O)CCCCCCCCC

IUPAC Name

decyl decanoate

InChIKey

XAKXZZPEUKNHMA-UHFFFAOYSA-N

INCHI

1S/C20H40O2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3

Isomeric SMILES

CCCCCCCCCCOC(=O)CCCCCCCCC

Molecular Weight

312.53

Beilstein

2(4)1045

Reaxy-Rn

1788109

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1788109&ln=

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: Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol ester - Fatty acid 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: 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

Chemical and Physical Properties

• Refractive Index: 1.44
• Flash Point(°F): 284℉(lit.)
• Flash Point(°C): 140°C(lit.)
• Boil Point(°C): 159°C/2mmHg(lit.)
• Molecular Weight: 312.500 g/mol
• XLogP3: 8.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 18
• Exact Mass: 312.303 Da
• Monoisotopic Mass: 312.303 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 226.000
• 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