Benzyl heptanoate

Base Information

• Chemical Name: Benzyl heptanoate
• CAS No.: 5454-21-7
• Molecular Formula: C14H20O2
• Molecular Weight: 220.312
• Hs Code.: 2915900090
• European Community (EC) Number: 226-705-5
• NSC Number: 23059
• DSSTox Substance ID: DTXSID20202963
• Nikkaji Number: J210.506C
• Wikidata: Q63399827
• Mol file: 5454-21-7.mol

Synonyms:Benzyl heptanoate;5454-21-7;Heptanoic acid, phenylmethyl ester;heptanoic acid benzyl ester;EINECS 226-705-5;AI3-30742;Benzyl n-heptanoate;Benzyl heptanoate #;SCHEMBL2457043;DTXSID20202963;NSC23059;NSC 23059;NSC-23059;Q63399827

Chemical Property of Benzyl heptanoate

Chemical Property:

• Vapor Pressure: 0.00154mmHg at 25°C
• Boiling Point: 295.3°C at 760 mmHg
• Flash Point: 107.1°C
• PSA: 26.30000
• Density: 0.98g/cm³
• LogP: 3.70020
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 220.146329876
• Heavy Atom Count: 16
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Benzyl heptanoate

There total 19 articles about Benzyl heptanoate 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: 93.3%

oenanthic acid (111-14-8) + benzyl alcohol (100-51-6,185532-71-2) → heptanoic acid phenylmethyl ester (5454-21-7)

Guidance literature:

With C₂₆H₃₂N₄O₆S₂⁽²⁺⁾*2HO₄S^(1-); at 49.84 ℃; for 0.75h; Neat (no solvent);

DOI:10.1016/j.catcom.2011.05.030

Reference yield: 78.0%

hexane (110-54-3) + carbon monoxide (201230-82-2) + benzyl alcohol (100-51-6,185532-71-2) → heptanoic acid phenylmethyl ester (5454-21-7) + benzyl 2-ethylpentanoate + benzyl 2-methylhexanoate

Guidance literature:

With 1,10-Phenanthroline; di-tert-butyl peroxide; copper dichloride; at 120 ℃; for 24h; under 15001.5 Torr; Overall yield = 56 %; regioselective reaction; Autoclave; Inert atmosphere;

DOI:10.1002/cssc.201601587

Reference yield: 77.0%

(4S)-4-isopropyl-3-(1-oxoheptyl)-2-oxazolidinone (145588-98-3) + benzyl alcohol (100-51-6,185532-71-2) → heptanoic acid phenylmethyl ester (5454-21-7)

Guidance literature:

lanthanum(III) iodide; In tetrahydrofuran; Ambient temperature;

DOI:10.1016/S0040-4039(98)00521-8

upstream raw materials:

pyridine

Heptanoic acid chloride

benzyl alcohol

1-bromo-butane

Refernces

• 1、 Dong, Jianyang,Wang, Xiaochen,Wang, Zhen,Song, Hongjian,Liu, Yuxiu,Wang, Qingmin. "Visible-light-initiated manganese-catalyzed Giese addition of unactivated alkyl iodides to electron-poor olefins". supporting information. p. 11707 - 11710. Retrieved 2019/10/02.
• 2、 Lu, Lijun,Cheng, Danyang,Zhan, Yuanfeng,Shi, Renyi,Chiang, Chien-Wei,Lei, Aiwen. "Metal-free radical oxidative alkoxycarbonylation and imidation of alkanes". supporting information. p. 6852 - 6855. Retrieved 2017/07/10.