Benzyl hexanoate

Base Information

• Chemical Name: Benzyl hexanoate
• CAS No.: 6938-45-0
• Molecular Formula: C13H18O2
• Molecular Weight: 206.285
• Hs Code.: 2915900090
• European Community (EC) Number: 230-068-9
• NSC Number: 53964
• UNII: U7PS33DRSK
• DSSTox Substance ID: DTXSID60219474
• Nikkaji Number: J141.581F
• Wikidata: Q27290797
• Metabolomics Workbench ID: 45311
• Mol file: 6938-45-0.mol

Synonyms:BENZYL HEXANOATE;6938-45-0;Benzyl caproate;Hexanoic acid, phenylmethyl ester;Benzyl n-hexanoate;UNII-U7PS33DRSK;U7PS33DRSK;Hexanoic acid, benzyl ester;EINECS 230-068-9;NSC-53964;AI3-06077;BENZYLHEXANOATE;Benzyl hexanoate #;Caproic acid benzyl ester;hexanoic acid benzyl ester;Hexanoic acid-benzyl ester;SCHEMBL135437;BENZYL HEXANOATE [FHFI];Hexanoic acid,phenylmethyl ester;FEMA NO. 4026;DTXSID60219474;NSC53964;NSC 53964;AKOS017001320;AS-56803;CS-0454959;FT-0767826;D95691;Q27290797

Chemical Property of Benzyl hexanoate

Chemical Property:

• Appearance/Colour: colorless clear liquid
• Vapor Pressure: 7.91E-09mmHg at 25°C
• Refractive Index: 1.627
• Boiling Point: 277.8 °C at 760 mmHg
• Flash Point: 105.3 °C
• PSA: 26.30000
• Density: 0.99 g/cm³
• LogP: 3.31010
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 171

Purity/Quality:

99% ^*data from raw suppliers

BENZYL HEXANOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)OCC1=CC=CC=C1

Technology Process of Benzyl hexanoate

There total 40 articles about Benzyl hexanoate 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: 100.0%

(2E,4E)-benzyl hexa-2,4-dienoate (80313-75-3) → benzyl hexanoate (6938-45-0)

Guidance literature:

With diphenyl sulfide; hydrogen; palladium on activated charcoal; In methanol; at 20 ℃; for 24h; under 760 Torr;

DOI:10.1021/ol061147j

Reference yield: 100.0%

Ethyl hexanoate (123-66-0) + benzyl alcohol (100-51-6,185532-71-2) → benzyl hexanoate (6938-45-0)

Guidance literature:

With Candida antarctica lipase B immobilized on palladium(0 and II)-stabilized UiO-66-NH₂ metal organic framework modified with lauric acid nanocatalyst; In toluene; at 20 ℃; for 8h; Time; Sealed tube; Enzymatic reaction;

DOI:10.1002/chem.201805680

Reference yield: 99.0%

benzyl 2-bromohexanoate (43216-28-0) → benzyl hexanoate (6938-45-0)

Guidance literature:

With water; zinc; In acetonitrile; at 80 ℃; for 11h; Reagent/catalyst; Temperature; Sealed tube; Inert atmosphere;

DOI:10.1021/acs.joc.9b02026

upstream raw materials:

hexanoic acid

benzyl alcohol

Hexanoyl chloride

Tributyl-(1-methoxymethoxy-hexyl)-stannane

Downstream raw materials:

2-(benzyloxy)-1-heptene

hexanoic acid

benzyl alcohol

benzyl caprylate

Refernces

• 1、 Liu, Baoyu,Zheng, Liming,Zhu, Zhihong,Li, Chao,Xi, Hongxia,Qian, Yu. "Hierarchically structured Beta zeolites with intercrystal mesopores and the improved catalytic properties". . p. 412 - 419. Retrieved 2014.
• 2、 Pongpamorn, Pornkanok,Kiattisewee, Cholpisit,Kittipanukul, Narongyot,Jaroensuk, Juthamas,Trisrivirat, Duangthip,Maenpuen, Somchart,Chaiyen, Pimchai. "Carboxylic Acid Reductase Can Catalyze Ester Synthesis in Aqueous Environments". supporting information. p. 5749 - 5753. Retrieved 2021/02/01.
• 3、 -. "Method for hydrogenolysis of halides". Paragraph 0232; 0272-0274. . Retrieved 2021/01/11.