3-Phenylpropyl isovalerate

Base Information

• Chemical Name: 3-Phenylpropyl isovalerate
• CAS No.: 5452-07-3
• Molecular Formula: C14H20 O2
• Molecular Weight: 220.312
• Hs Code.: 2915900090
• European Community (EC) Number: 226-692-6
• NSC Number: 21901
• UNII: 9UT5Q9TKW9
• DSSTox Substance ID: DTXSID50202931
• Nikkaji Number: J183.052J
• Wikidata: Q27273248
• Metabolomics Workbench ID: 47329
• Mol file: 5452-07-3.mol

Synonyms:3-Phenylpropyl isovalerate;3-Phenylpropyl 3-methylbutanoate;5452-07-3;Hydrocinnamyl isovalerate;3-Phenylpropyl isopentanoate;Butanoic acid, 3-methyl-, 3-phenylpropyl ester;Isovaleric acid, 3-phenylpropyl ester;9UT5Q9TKW9;FEMA No. 2899;Hydrocinnamyl 3-methylbutanoate;NSC-21901;UNII-9UT5Q9TKW9;3-Phenylpropyl isovalerianate;SCHEMBL872830;FEMA 2899;DTXSID50202931;CHEBI:191497;3-Phenylpropyl-beta-methylbutyrate;3-Phenylpropyl 3-methylbutanoate #;NSC21901;EINECS 226-692-6;Isovaleric acid 3-phenylpropyl ester;3-Phenylpropyl isovalerate, >=99%;NSC 21901;Phenylpropyl 3-methylbutanoate, beta-;AKOS017090012;3-PHENYLPROPYL ISOVALERATE [FHFI];Q27273248

Chemical Property of 3-Phenylpropyl isovalerate

Chemical Property:

• Vapor Pressure: 0.000682mmHg at 25°C
• Refractive Index: n20/D 1.484(lit.)
• Boiling Point: 308.4°Cat760mmHg
• Flash Point: 115.7°C
• PSA: 26.30000
• Density: 0.978g/cm³
• LogP: 3.59860
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 220.146329876
• Heavy Atom Count: 16
• Complexity: 193

Purity/Quality:

99% ^*data from raw suppliers

3-PHENYL-PROPYL-ISO-VALERATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 3-Phenylpropyl isovalerate

There total 2 articles about 3-Phenylpropyl isovalerate 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: 99.0%

trimethyl(3-phenylpropoxy)silane (14629-60-8) + 3-methylbutyric acid trimethylsilyl ester (55557-13-6) → 3-methylbutanoic acid 3-phenylpropyl ester (5452-07-3)

Guidance literature:

With tin(II) trifluoromethanesulfonate; 4-(trifluoromethyl)benzoic anhydride; In dichloromethane; for 3h; Ambient temperature;

DOI:10.1246/bcsj.66.1516

Reference yield: 69.0%

3-Phenyl-1-propanol (122-97-4) + isovaleraldehyde (590-86-3) → 3-methylbutanoic acid 3-phenylpropyl ester (5452-07-3)

Guidance literature:

With Phenazin; 1,8-diazabicyclo[5.4.0]undec-7-ene; In dimethyl sulfoxide; at 80 ℃; for 30h; Schlenk technique; Sealed tube; Inert atmosphere;

DOI:10.1021/acs.orglett.7b01617

upstream raw materials:

trimethyl(3-phenylpropoxy)silane

3-methylbutyric acid trimethylsilyl ester

3-Phenyl-1-propanol

isovaleraldehyde

Refernces

• 1、 Miyashita, Mitsutomo,Shiina, Isamu,Miyoshi, So,Mukaiyama, Teruaki. "A New and Efficient Esterification Reaction via Mixed Anhydrides by the Promotion of a Catalytic Amount of Lewis Acid". . p. 1516 - 1527. Retrieved 2007/10/02.