Anisyl butyrate

Base Information

• Chemical Name: Anisyl butyrate
• CAS No.: 6963-56-0
• Molecular Formula: C12H16O3
• Molecular Weight: 208.257
• Hs Code.: 2915600000
• European Community (EC) Number: 230-163-5
• NSC Number: 53797
• UNII: Z8T0G5UDPH
• DSSTox Substance ID: DTXSID2064523
• Nikkaji Number: J77.601G
• Wikidata: Q27295150
• Metabolomics Workbench ID: 46792
• Mol file: 6963-56-0.mol

Synonyms:Anisyl butyrate;(4-Methoxyphenyl)methyl butanoate;6963-56-0;4-Methoxybenzyl butyrate;Butanoic acid, (4-methoxyphenyl)methyl ester;Butyric acid, p-methoxybenzyl ester;Benzyl alcohol, p-methoxy-, butyrate;4-Methoxybenzyl butanoate;Methoxybenzyl butyrate, p-;FEMA No. 2100;Z8T0G5UDPH;Methoxybenzyl alcohol butyrate, p-;EINECS 230-163-5;UNII-Z8T0G5UDPH;NSC 53797;NSC-53797;para-anisyl butyrate;ANISYLBUTYRATE;p-Methoxybenzylbutyrate;4-Methoxybenzyl butyrate #;SCHEMBL357272;ANISYL BUTYRATE [FHFI];p-Methoxybenzyl alcohol butyrate;DTXSID2064523;FEMA 2100;ANISYL BUTYRATE [USP-RS];CHEBI:173598;NSC53797;AKOS024324114;LS-2564;Anisyl butyrate, natural (US), >=96%;Butyric acid, p-methoxybenzyl ester (8CI);FT-0693860;Q27295150;Anisyl butyrate, United States Pharmacopeia (USP) Reference Standard

Chemical Property of Anisyl butyrate

Chemical Property:

• Vapor Pressure: 0.00264mmHg at 25°C
• Refractive Index: 1.495
• Boiling Point: 286.5 °C at 760 mmHg
• Flash Point: 115.5 °C
• PSA: 35.53000
• Density: 1.045 g/cm³
• LogP: 2.40070
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 208.109944368
• Heavy Atom Count: 15
• Complexity: 183

Purity/Quality:

99.5% ^*data from raw suppliers

Anisyl butyrate natural (US), ≥96% ^*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: CCCC(=O)OCC1=CC=C(C=C1)OC
• Uses: Anisyl Butyrate is a synthetic flavoring agent that is a stable, color- less liquid of sweet cassic odor. it should be stored in glass or tin containers. it will intensify vanilla flavor and is used as a fixative. it is used in ice cream, candy, and baked goods at 5–15 ppm.

Technology Process of Anisyl butyrate

There total 6 articles about Anisyl 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: 81.0%

butanoic acid methyl ester (623-42-7) + 4-Methoxybenzyl alcohol (105-13-5) → p-methoxybenzyl butyrate (6963-56-0)

Guidance literature:

With basic alumina; for 2h; Neat (no solvent); ball-milling;

DOI:10.1016/j.tetlet.2012.05.127

Reference yield: 16.0%

butyraldehyde (123-72-8) + 4-Methoxybenzyl alcohol (105-13-5) → p-methoxybenzyl butyrate (6963-56-0) + p-Methoxybenzyl bromide (2746-25-0) + 4-methoxy-benzaldehyde (123-11-5)

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; bromine; sodium hydrogencarbonate; In dichloromethane; water;

DOI:10.1016/0040-4039(90)80204-Y

Reference yield:

vinyl n-butyrate (123-20-6,24991-31-9) + 4-Methoxybenzyl alcohol (105-13-5) → p-methoxybenzyl butyrate (6963-56-0)

Guidance literature:

With polyvinyl alcohol : chitosan : lipase (Pseudomonas cepacia) 5:5:2.5; at 52 ℃; for 3h; Sonication; Enzymatic reaction;

DOI:10.1016/j.molcatb.2015.09.012

upstream raw materials:

butanoic acid anhydride

N,N-dimethyl-4-methoxylbenzylamine

butyraldehyde

4-Methoxybenzyl alcohol

Refernces

• 1、 Chatterjee, Tanmay,Saha, Debasree,Ranu, Brindaban C.. "Solvent-free transesterification in a ball-mill over alumina surface". experimental part. p. 4142 - 4144. Retrieved 2012/08/28.