Phenethyl butyrate

Base Information

• Chemical Name: Phenethyl butyrate
• CAS No.: 103-52-6
• Molecular Formula: C12H16O2
• Molecular Weight: 192.258
• European Community (EC) Number: 203-119-8
• NSC Number: 406207,1271
• UNII: 02E08ZN98R
• DSSTox Substance ID: DTXSID6047604
• Nikkaji Number: J77.613K
• Wikidata: Q10864412
• Metabolomics Workbench ID: 46804
• ChEMBL ID: CHEMBL3187974
• Mol file: 103-52-6.mol

Synonyms:Phenethyl butyrate;103-52-6;2-Phenylethyl butanoate;Phenylethyl butyrate;Butanoic acid, 2-phenylethyl ester;Benzylcarbinyl butyrate;2-Phenylethyl butyrate;Phenethyl butanoate;2-Phenethyl butanoate;BUTYRIC ACID, PHENETHYL ESTER;beta-Phenethyl n-butanoate;FEMA No. 2861;Phenethyl butyrate (natural);NSC 1271;EINECS 203-119-8;.beta.-Phenylethyl butyrate;BRN 1955788;UNII-02E08ZN98R;AI3-02954;DTXSID6047604;CHEBI:87413;02E08ZN98R;NSC-1271;NSC-406207;beta-Phenylethyl butyrate;Phenethylbutyrate;butanoic acid 2-phenylethyl ester;benzyl carbinyl butyrate;beta -phenylethyl butyrate;beta -phenethyl N-butanoate;beta -phenylethyl N-butyrate;.beta.-Phenethyl n-butanoate;.beta.-Phenylethyl n-butyrate;SCHEMBL585144;CHEMBL3187974;DTXCID4027604;FEMA 2861;NSC1271;PHENETHYL BUTYRATE [FHFI];PHENYLETHYL BUTYRATE [FCC];Tox21_302607;NSC406207;AKOS015964870;LS-3027;Phenethyl butyrate, >=98%, FCC, FG;NCGC00256919-01;AS-57067;CAS-103-52-6;FT-0631557;E79212;Q10864412

Chemical Property of Phenethyl butyrate

Chemical Property:

• Appearance/Colour: Colourless liquid; warm, floral and fruity odour
• Vapor Pressure: 0.00703mmHg at 25°C
• Refractive Index: n20/D 1.49(lit.)
• Boiling Point: 269.972 °C at 760 mmHg
• Flash Point: 109.851 °C
• PSA: 26.30000
• Density: 1.003 g/cm³
• LogP: 2.57240
• Water Solubility.: 1.159g/L at 30℃
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 160

Purity/Quality:

HPLC 95% ^*data from raw suppliers

Phenethyl butyrate ≥98%, FCC, FG ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Phenethyl butyrate

There total 9 articles about Phenethyl 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: 100.0%

butanoic acid anhydride (106-31-0) + 2-phenylethanol (60-12-8) → phenethyl butyrate (103-52-6)

Guidance literature:

butanoic acid anhydride; With molybdenium(VI) dioxodichloride; In dichloromethane; at 20 ℃; for 0.5h;

2-phenylethanol; In dichloromethane; at 20 ℃; for 0.15h;

DOI:10.1021/jo048363v

Reference yield: 97.0%

2-phenylethanol (60-12-8) + butanoic acid ethyl ester (105-54-4) → phenethyl butyrate (103-52-6)

Guidance literature:

With iron(III)-acetylacetonate; sodium carbonate; In n-heptane; at 105 ℃; for 5h; Inert atmosphere;

DOI:10.1016/j.tet.2011.01.009

Reference yield: 91.0%

2-phenylethanol (60-12-8) + butyric acid (107-92-6) → phenethyl butyrate (103-52-6)

Guidance literature:

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

DOI:10.1134/S1070427206030141

upstream raw materials:

2-phenylethanol

butyric acid

butanoic acid anhydride

benzene

Downstream raw materials:

2-phenylethyl-n-butylether

Refernces

• 1、 Perdomo, Igor Chiarelli,Gianolio, Stefania,Pinto, Andrea,Romano, Diego,Contente, Martina Letizia,Paradisi, Francesca,Molinari, Francesco. "Efficient Enzymatic Preparation of Flavor Esters in Water". . p. 6517 - 6522. Retrieved 2019/06/20.
• 2、 Yamada, Kohei,Liu, Jie,Kunishima, Munetaka. "Development of triazine-based esterifying reagents containing pyridines as a nucleophilic catalyst". supporting information. p. 6569 - 6575. Retrieved 2018/09/25.