Cholesteryl behenate

Base Information

• Chemical Name: Cholesteryl behenate
• CAS No.: 61510-09-6
• Molecular Formula: C₄₉H₈₈O₂
• Molecular Weight: 709.237
• UNII: H15EQJ092L
• DSSTox Substance ID: DTXSID20210508
• Metabolomics Workbench ID: 34682
• Nikkaji Number: J985.332D
• Wikidata: Q27157698
• Mol file: 61510-09-6.mol

Synonyms:Cholesteryl behenate;61510-09-6;Cholesteryl docosanoate;Cholesterol, docosanoate;22:0 Cholesteryl ester;Cholest-5-en-3-ol (3beta)-, docosanoate;UNII-H15EQJ092L;H15EQJ092L;CE(22:0);Cholest-5-en-3-ol(3beta)-, docosanoate;cholest-5-en-3beta-yl docosanoate;3beta-Hydroxy-5-cholestene 3-docosanoate;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docosanoate;5-Cholesten-3beta-ol 3-docosanoate;Cholesterylbehenate;cholesterol behenate;Cholesterol behenate;SCHEMBL892121;CHEBI:84352;DTXSID20210508;HY-N2339;LMST01020016;MFCD00056440;AKOS027320519;CS-6905;(3beta)-cholest-5-en-3-yl docosanoate;MS-31196;F85536;CHOLEST-5-EN-3-OL(3.BETA.)-, DOCOSANOATE;CHOLEST-5-EN-3-OL (3.BETA.)-, DOCOSANOATE;Q27157698;Cholesteryl behenate, >=90% (HPLC;detection at 205 nm);(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl docosanoate

Chemical Property of Cholesteryl behenate

Chemical Property:

• Vapor Pressure: 4.61E-20mmHg at 25°C
• Melting Point: 87.5-88 °C(Solv: ethyl ether (60-29-7); ethanol (64-17-5))
• Refractive Index: 1.504
• Boiling Point: 711 °C at 760 mmHg
• Flash Point: 385.1 °C
• PSA: 26.30000
• Density: 0.94 g/cm³
• LogP: 15.76150
• XLogP3: 19.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 27
• Exact Mass: 708.67843205
• Heavy Atom Count: 51
• Complexity: 996

Purity/Quality:

98%min ^*data from raw suppliers

Cholesteryl behenate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
• Isomeric SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
• Description: Cholesteryl behenate is a cholesterol ester. It has been used as an internal standard for the quantification of cholesterol esters in human meibum samples.
• Uses: Cholesteryl behenate is a standard in electrospray ionization tandem mass spectrometry.

Technology Process of Cholesteryl behenate

There total 1 articles about Cholesteryl behenate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

→ cholesteryl behenate (61510-09-6)

Guidance literature:

Cholesterylacetat, NaOEt/Methylbehenat;