Allyl butyrate

Base Information

• Chemical Name: Allyl butyrate
• CAS No.: 2051-78-7
• Molecular Formula: C7H12O2
• Molecular Weight: 128.171
• Hs Code.: 2915600000
• European Community (EC) Number: 218-129-8
• NSC Number: 18600
• UNII: DH3T4NN0KO
• DSSTox Substance ID: DTXSID0047666
• Nikkaji Number: J35.109A
• Wikidata: Q11644419
• Metabolomics Workbench ID: 49101
• ChEMBL ID: CHEMBL2229584
• Mol file: 2051-78-7.mol

Synonyms:Allyl butyrate;Allyl butanoate;2051-78-7;Allyl n-butyrate;prop-2-enyl butanoate;2-Propenyl butanoate;Vinyl carbinyl butyrate;Butanoic acid, 2-propenyl ester;BUTYRIC ACID, ALLYL ESTER;2-Propen-1-yl butanoate;Allylester kyseliny maselne;Butanoic acid, 2-propen-1-yl ester;FEMA No. 2021;AllOCOPr;prop-2-en-1-yl butanoate;Allylester kyseliny maselne [Czech];EINECS 218-129-8;UNII-DH3T4NN0KO;NSC 18600;DH3T4NN0KO;BRN 1751642;AI3-36006;MFCD00009395;NSC-18600;4-02-00-00793 (Beilstein Handbook Reference);Butyric acid allyl;Allyl butyrate, 99%;ALLYL BUTYRATE [FHFI];SCHEMBL263508;WLN: 3VO2U1;Allyl butyrate, >=98%, FG;ALLYL BUTYRATE [USP-RS];butanoic acid prop-2-enyl ester;CHEMBL2229584;DTXSID0047666;FEMA 2021;CHEBI:169062;NSC18600;LMFA07010776;AKOS017343231;LS-2544;FT-0621996;Q11644419;Allyl butyrate, United States Pharmacopeia (USP) Reference Standard

Chemical Property of Allyl butyrate

Chemical Property:

• Vapor Pressure: 4.44mmHg at 25°C
• Melting Point: -62.68°C (estimate)
• Refractive Index: n20/D 1.414(lit.)
• Boiling Point: 147.3 °C at 760 mmHg
• Flash Point: 41.7 °C
• PSA: 26.30000
• Density: 0.898 g/cm³
• LogP: 1.51570
• Storage Temp.: 2-8°C
• Water Solubility.: 1.233g/L at 25℃
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 97.1

Purity/Quality:

99.9% ^*data from raw suppliers

Allyl butyrate United States Pharmacopeia (USP) Reference Standard ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 10-21/22-36/37/38
• Safety Statements: 16-26-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)OCC=C
• Description: Allyl butyrate has a peach/apricot odor and is used as a flavoring ingredient and adjuvant.

Technology Process of Allyl butyrate

There total 12 articles about Allyl 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%

1,3-dichloro-2-propyl butanoate (17304-48-2) + butanone (78-93-3) → allyl butyrate (2051-78-7)

Guidance literature:

With sodium iodide; at 115 ℃; for 48h;

DOI:10.1021/jf900097j

Reference yield:

methanol (67-56-1) + butanoic acid anhydride (106-31-0) + Butane-1,4-diol (110-63-4) + 1-Decanol (112-30-1) + allyl alcohol (107-18-6) → butanoic acid methyl ester (623-42-7) + allyl butyrate (2051-78-7) + decyl butanoate (5454-09-1) + 1,4-bis-butyryloxy-butane (1767-22-2)

Guidance literature:

With dmap; N-ethyl-N,N-diisopropylamine; at 20 ℃; for 1h;

DOI:10.1039/c2cc35655d

Reference yield:

allyl alcohol (107-18-6) → (+/-)-glycidyl butyrate (2461-40-7) + allyl butyrate (2051-78-7) + oxiranyl-methanol (556-52-5)

Guidance literature:

With Novozym 435; C₃H₇COOC₂H₅; dihydrogen peroxide; Yield given. Multistep reaction. Yields of byproduct given; 1.) 15 min, 2.) 40 deg C, 16 h;

DOI:10.1080/00397919808005718

upstream raw materials:

allyl alcohol

butyric acid

butanoic acid ethyl ester

vinyl n-butyrate

Downstream raw materials:

propane

butyric acid norborn-5-en-2-ylmethyl ester

Butyric acid (Z)-4-butyryloxy-but-2-enyl ester

butyric acid

Refernces

• 1、 Escriba, Marc,Barbut, Montserrat,Eras, Jordi,Canela, Ramon,Avilla, Jesus,Balcells, Merge. "Synthesis of allyl esters of fatty acids and their ovicidal effect on Cydia pomonella (L.)". experimental part. p. 4849 - 4853. Retrieved 2010/06/14.
• 2、 Klaas, M. Ruesch,Warwel. "A three-step-one-pot chemo-enzymatic synthesis of epoxyalkanolacylates". . p. 251 - 260. Retrieved 2007/10/03.