2-Phenylethyl heptanoate

Base Information

• Chemical Name: 2-Phenylethyl heptanoate
• CAS No.: 5454-11-5
• Molecular Formula: C15H22O2
• Molecular Weight: 234.338
• Hs Code.: 2915900090
• European Community (EC) Number: 226-701-3
• NSC Number: 23063
• UNII: 8WU2547VZA
• DSSTox Substance ID: DTXSID9063904
• Nikkaji Number: J155.070E
• Wikidata: Q81991084
• Mol file: 5454-11-5.mol

Synonyms:2-Phenylethyl heptanoate;Phenylethyl heptanoate;5454-11-5;phenethyl heptanoate;Phenylethyl heptylate;Heptanoic acid, 2-phenylethyl ester;Heptanoic acid,2-phenylethyl ester;NSC-23063;Phenylethyl n-heptanoate;2-Phenylethyl heptanoate #;Phenethyl alcohol, heptanoate;Heptanoic acid phenethyl ester;8WU2547VZA;SCHEMBL4353439;DTXSID9063904;NSC23063;EINECS 226-701-3;NSC 23063

Chemical Property of 2-Phenylethyl heptanoate

Chemical Property:

• Vapor Pressure: 0.000305mmHg at 25°C
• Refractive Index: 1.492
• Boiling Point: 321.1 °C at 760 mmHg
• Flash Point: 114.1 °C
• PSA: 26.30000
• Density: 0.971 g/cm³
• LogP: 3.74270
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 234.161979940
• Heavy Atom Count: 17
• Complexity: 195

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(=O)OCCC1=CC=CC=C1

Technology Process of 2-Phenylethyl heptanoate

There total 3 articles about 2-Phenylethyl 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: 81.0%

oenanthic acid (111-14-8) + 2-phenylethanol (60-12-8) → phenethyl heptanoate (5454-11-5)

Guidance literature:

With triphenylphosphine; benzyl azide; In neat (no solvent); at 140 ℃; for 0.166667h; Microwave irradiation;

DOI:10.1080/00397911.2016.1211705

Reference yield: 59.0%

1-hexene (592-41-6,25067-06-5) + 2-phenylethanol (60-12-8) + sodium formate (141-53-7) → phenethyl 2-methylhexanoate + phenethyl heptanoate (5454-11-5)

Guidance literature:

With 2-Hydroxymethylpyridine; dodecacarbonyl-triangulo-triruthenium; at 170 ℃; for 4h;

DOI:10.1021/jo501828j

Reference yield:

2-phenylethanol (60-12-8) + Heptanoic acid chloride (2528-61-2) → phenethyl heptanoate (5454-11-5)

Guidance literature:

With pyridine; chloroform;

upstream raw materials:

2-phenylethanol

Heptanoic acid chloride

1-hexene

sodium formate

Refernces

• 1、 Kim, Dong-Su,Park, Woo-Jin,Lee, Chang-Hee,Jun, Chul-Ho. "Hydroesterification of alkenes with sodium formate and alcohols promoted by cooperative catalysis of Ru3(CO)12 and 2-pyridinemethanol". . p. 12191 - 12196. Retrieved 2015/01/09.