Citronellyl propionate

Base Information

• Chemical Name: Citronellyl propionate
• CAS No.: 141-14-0
• Deprecated CAS: 76444-23-0
• Molecular Formula: C13H24O2
• Molecular Weight: 212.332
• Hs Code.: 2915509000
• European Community (EC) Number: 205-461-3,301-827-2
• UNII: 87R1092U7J
• DSSTox Substance ID: DTXSID8047187
• Nikkaji Number: J133.559F,J368.009F
• Wikidata: Q27269839
• Metabolomics Workbench ID: 47695
• ChEMBL ID: CHEMBL3185956
• Mol file: 141-14-0.mol

Synonyms:Citronellyl propionate;141-14-0;Citronellyl propanoate;6-Octen-1-ol, 3,7-dimethyl-, propanoate;3,7-dimethyloct-6-enyl propanoate;3,7-Dimethyl-6-octen-1-yl propionate;6-Octen-1-ol, 3,7-dimethyl-, propionate;6-Octen-1-ol, 3,7-dimethyl-, 1-propanoate;FEMA No. 2316;3,7-Dimethyl-6-octen-1-ol propanoate;3,7-Dimethyl-6-octen-1-yl propanoate;(1)-3,7-Dimethyloct-6-enyl propionate;Citronellyl propionate (natural);Citronellyl propianoate;Citronellyl n-proprionate;EINECS 205-461-3;EINECS 278-466-1;Propionic acid, ester with citronellol;3,7-Dimethyloct-6-en-1-yl propionate;AI3-24358;DTXSID8047187;UNII-87R1092U7J;87R1092U7J;3,7-dimethyloct-6-en-1-yl propanoate;(+)-3,7-Dimethyloct-6-enyl propionate;Propionic acid, ester with citronellol (6CI);6-Octen-1-ol, 3,7-dimethyl-, propionate (7CI,8CI);94086-40-5;SCHEMBL396918;CHEMBL3185956;DTXCID6027187;FEMA 2316;CHEBI:171788;3,7-dimethyloct-6-enyl propionate;3,7-Dimethyl-6-octenyl propionate;CITRONELLYL PROPIONATE [FCC];EINECS 301-827-2;Tox21_302679;CITRONELLYL PROPIONATE [FHFI];LMFA07010820;(+/-)-CITRONELLYL PROPIONATE;3,7-Dimethyl-6-octenyl propionate #;3,7-Dimethyloct-6-en-1-ylpropionate;AKOS015910710;LS-2641;CITRONELLYL PROPIONATE, (+/-)-;NCGC00256674-01;AS-76187;CAS-141-14-0;E410;(+-)-3,7-dimethyloct-6-enyl propionate;6-Octen-1-ol,3,7-dimethyl-,1-propanoate;Citronellyl propionate, >=95%, FCC, FG;(+)-3,7-Dimethyl-6-octen-1-ol propanoate;FT-0623971;6-octen-1-ol, 3,7-dimetil-, 1-propanoato;E79168;Q27269839

Chemical Property of Citronellyl propionate

Chemical Property:

• Vapor Pressure: 0.00469mmHg at 25°C
• Refractive Index: n20/D 1.444(lit.)
• Boiling Point: 276.842 °C at 760 mmHg
• Flash Point: 90.849 °C
• PSA: 26.30000
• Density: 0.883 g/cm³
• LogP: 3.71220
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 212.177630004
• Heavy Atom Count: 15
• Complexity: 203

Purity/Quality:

99% ^*data from raw suppliers

Citronellyl propionate ≥95%, FCC, FG ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)OCCC(C)CCC=C(C)C
• Uses: Citronellyl Propionate is a synthetic flavoring agent that is a mod- erately stable, colorless liquid of light rose-fruity odor. it is practi- cally insoluble in water but is miscible with alcohol. it is stored in glass or tin containers. it has application in baked goods, candy, beverages, and ice cream at 3–19 ppm.

Technology Process of Citronellyl propionate

There total 8 articles about Citronellyl propionate 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: 99.9%

Citronellol (106-22-9) + propionic acid (802294-64-0,79-09-4) → 3,7-dimethyloct-6-en-1-yl propionate (141-14-0,89460-13-9)

Guidance literature:

With Candida antarctica lipase B; at 50 ℃; for 4h; Molecular sieve; Ionic liquid; Green chemistry; Enzymatic reaction;

DOI:10.1039/c2gc36081k

Reference yield: 98.0%

3,7-dimethyloct-6-en-1-yl acrylate (45160-93-8) → 3,7-dimethyloct-6-en-1-yl propionate (141-14-0,89460-13-9)

Guidance literature:

With hydrogen; In toluene; at 40 ℃; for 18h; under 7500.75 Torr; chemoselective reaction; Autoclave;

DOI:10.1039/c4cc00654b

Reference yield: 91.0%

Citronellol (106-22-9) + propionyl chloride (79-03-8) → 3,7-dimethyloct-6-en-1-yl propionate (141-14-0,89460-13-9)

Guidance literature:

In tetrahydrofuran; for 3h;

upstream raw materials:

Citronellol

propionyl chloride

propionic acid

vinyl propionate

Downstream raw materials:

perpropionic acid

propionic acid

Refernces

• 1、 -. "Citronellol fatty acid ester derivative and application and preparation method thereof". Paragraph 0041; 0042. . Retrieved 2017/12/09.
• 2、 Richter, Christian,Schaepe, Kira,Glorius, Frank,Ravoo, Bart Jan. "Tailor-made N-heterocyclic carbenes for nanoparticle stabilization". supporting information. p. 3204 - 3207. Retrieved 2014/03/21.