3-Phenylpropyl valerate

Base Information

• Chemical Name: 3-Phenylpropyl valerate
• CAS No.: 5451-88-7
• Molecular Formula: C14H20 O2
• Molecular Weight: 220.312
• Hs Code.: 2915600000
• European Community (EC) Number: 226-690-5
• NSC Number: 21873
• UNII: 8528917KSG
• DSSTox Substance ID: DTXSID60202927
• Nikkaji Number: J155.082I
• Wikidata: Q27269578
• Mol file: 5451-88-7.mol

Synonyms:3-Phenylpropyl valerate;5451-88-7;3-Phenylpropyl pentanoate;Valeric acid, 3-phenylpropyl ester;Pentanoic acid, 3-phenylpropyl ester;UNII-8528917KSG;EINECS 226-690-5;NSC-21873;8528917KSG;3-Phenylpropyl pentanoate #;SCHEMBL3506216;Valeric acid hydrocinnamyl ester;3-phenylprop-1-yl n-pentanoate;DTXSID60202927;NSC21873;NSC 21873;AKOS017089931;1-PROPANOL, 3-PHENYL-, VALERATE;Q27269578

Chemical Property of 3-Phenylpropyl valerate

Chemical Property:

• Vapor Pressure: 0.000482mmHg at 25°C
• Boiling Point: 313.9°Cat760mmHg
• Flash Point: 119.3°C
• PSA: 26.30000
• Density: 0.98g/cm³
• LogP: 3.35260
• XLogP3: 3.9
• 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:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)OCCCC1=CC=CC=C1

Technology Process of 3-Phenylpropyl valerate

There total 5 articles about 3-Phenylpropyl 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: 95.0%

3-Phenyl-1-propanol (122-97-4) + valeric acid (109-52-4) → 3-phenyl-1-propyl pentanoate (5451-88-7)

Guidance literature:

With octamethylcyclotetrasiloxane; titanium(IV) chloride tris(trifluoromethanesulfonate); In toluene; at 50 ℃; for 12h;

DOI:10.1246/cl.1995.141

Reference yield: 87.0%

ethyl n-valerate (539-82-2) + 1-benzyloxy-3-phenylpropane (70770-06-8) → 3-phenyl-1-propyl pentanoate (5451-88-7)

Guidance literature:

With Bromotrichloromethane; (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; In dichloromethane; at 20 ℃; for 12h; Inert atmosphere; Irradiation;

DOI:10.1021/acs.orglett.5b00663

Reference yield: 85.0%

butyl magnesium bromide (693-04-9) + 1-(3-phenylpropoxycarbonyl)-1H-imidazole (170895-01-9) → 3-phenyl-1-propyl pentanoate (5451-88-7)

Guidance literature:

In tetrahydrofuran; at 0 - 23 ℃; for 14h;

DOI:10.1021/jo060562m

upstream raw materials:

3-Phenyl-1-propanol

valeric acid

butyl magnesium bromide

1-(3-phenylpropoxycarbonyl)-1H-imidazole