Decyl valerate

Base Information

• Chemical Name: Decyl valerate
• CAS No.: 5454-12-6
• Molecular Formula: C15H30 O2
• Molecular Weight: 242.402
• Hs Code.: 2915600000
• European Community (EC) Number: 226-702-9
• NSC Number: 23064
• UNII: DJ98FGY68K
• DSSTox Substance ID: DTXSID60202962
• Nikkaji Number: J210.505E
• Wikidata: Q83076324
• Mol file: 5454-12-6.mol

Synonyms:Decyl valerate;Decyl pentanoate;5454-12-6;Pentanoic acid, decyl ester;DJ98FGY68K;NSC-23064;Valeric acid, decyl ester;Decyl pentanoate #;Valeric acid decyl ester;UNII-DJ98FGY68K;SCHEMBL970882;DTXSID60202962;NSC23064;EINECS 226-702-9;NSC 23064;AI3-30736

Chemical Property of Decyl valerate

Chemical Property:

• Vapor Pressure: 0.00208mmHg at 25°C
• Melting Point: -32.3°C (estimate)
• Refractive Index: 1.4109 (estimate)
• Boiling Point: 290.3°Cat760mmHg
• Flash Point: 130°C
• PSA: 26.30000
• Density: 0.866g/cm³
• LogP: 4.86050
• XLogP3: 5.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 13
• Exact Mass: 242.224580195
• Heavy Atom Count: 17
• Complexity: 166

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCOC(=O)CCCC

Technology Process of Decyl valerate

There total 3 articles about Decyl valerate 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: 88.0%

valeric acid-(2-bromo-ethyl ester) (5451-78-5) + n-octylmagnesium chloride (38841-98-4) → Pentanoic acid, decyl ester (5454-12-6)

Guidance literature:

dilithium tetrachlorocuprate; In tetrahydrofuran; 1-methyl-pyrrolidin-2-one; at 20 ℃;

DOI:10.1016/S0040-4020(00)00128-9

Reference yield:

1-Decanol (112-30-1) + levulinic acid (123-76-2) → Pentanoic acid, decyl ester (5454-12-6)

Guidance literature:

levulinic acid; With 5% Ru/C; hydrogen; zirconium(IV) triflate; In 1,4-dioxane; at 100 ℃; for 4h; under 60006 Torr;

1-Decanol; at 180 ℃; for 16h;

Reference yield:

decyl levulinate (37826-51-0) → Pentanoic acid, decyl ester (5454-12-6)

Guidance literature:

With sodium cyanoborohydride; toluene-4-sulfonic acid hydrazide; In sulfolane; N,N-dimethyl-formamide;

DOI:10.1021/ja00736a044

upstream raw materials:

decyl levulinate

valeric acid-(2-bromo-ethyl ester)

n-octylmagnesium chloride

1-Decanol

Refernces

• 1、 Cahiez, Gérard,Chaboche, Christophe,Jézéquel, Michelle. "Cu-catalyzed alkylation of Grignard reagents: A new efficient procedure". . p. 2733 - 2737. Retrieved 2007/10/03.