1-Phenyl-2-propyl butyrate

Base Information

• Chemical Name: 1-Phenyl-2-propyl butyrate
• CAS No.: 68922-11-2
• Molecular Formula: C₁₃H₁₈O₂
• Molecular Weight: 206.285
• European Community (EC) Number: 272-983-6
• UNII: IG60Q569XB
• DSSTox Substance ID: DTXSID20867758
• Metabolomics Workbench ID: 47331
• Nikkaji Number: J332.734E
• Wikidata: Q27280711
• Mol file: 68922-11-2.mol

Synonyms:1-Phenyl-2-propyl butyrate;alpha-Methylphenethyl butyrate;68922-11-2;1-Methyl-2-phenylethyl butyrate;FEMA No. 3197;1-PHENYLPROPAN-2-YL BUTANOATE;Butanoic acid, 1-methyl-2-phenylethyl ester;1-Methyl-2-phenylethyl butanoate;EINECS 272-983-6;UNII-IG60Q569XB;IG60Q569XB;a-Methylphenethyl butyrate;SCHEMBL4223740;FEMA 3197;DTXSID20867758;ANJRGSHRMWLHFZ-UHFFFAOYSA-N;CHEBI:191459;(rs)-1-phenylpropan-2-yl butyrate;1-PHENYL-2-PROPYL BUTANOATE;.ALPHA.-METHYLPHENETHYL BUTYRATE;DB-201881;NS00061892;.ALPHA.-METHYLPHENETHYL BUTYRATE [FHFI];Q27280711

Chemical Property of 1-Phenyl-2-propyl butyrate

Chemical Property:

• Vapor Pressure: 0.00347mmHg at 25°C
• Boiling Point: 281.9°C at 760 mmHg
• Flash Point: 108°C
• PSA: 26.30000
• Density: 0.988g/cm³
• LogP: 2.96090
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)OC(C)CC1=CC=CC=C1

Technology Process of 1-Phenyl-2-propyl butyrate

There total 15 articles about 1-Phenyl-2-propyl butyrate 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: 86.0%

3-phenyl-2-propanol (698-87-3,14898-87-4) + butyric acid (107-92-6) → α-methylphenethyl butyrate (68922-11-2)

Guidance literature:

With ion-exchange resin KU-2-8; In benzene; at 80 - 85 ℃;

DOI:10.1134/S1070427206030141

Reference yield: 77.0%

→ butyric acid-((S)-1-methyl-2-phenyl-ethyl ester) (221911-67-7,68922-11-2)

Guidance literature:

Reference yield:

Butyric acid 2-bromo-1-methyl-1-phenyl-ethyl ester → α-methylphenethyl butyrate (68922-11-2) + 2-phenyl-1-propyl butyrate (80866-83-7) + Butyric acid 1-methyl-1-phenyl-ethyl ester

Guidance literature:

With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride; In benzene; Title compound not separated from byproducts;

DOI:10.1021/ja963153o

upstream raw materials:

2,2,2-trifluoroethylbutyrate

3-phenyl-2-propanol

vinyl n-butyrate

butyric acid