Eugenyl isovalerate

Base Information

• Chemical Name: Eugenyl isovalerate
• CAS No.: 61114-24-7
• Molecular Formula: C15H20 O3
• Molecular Weight: 248.322
• European Community (EC) Number: 262-613-1
• UNII: FBC808249X
• DSSTox Substance ID: DTXSID80210004
• Nikkaji Number: J268.400D
• Wikidata: Q27277902
• Metabolomics Workbench ID: 46372
• Mol file: 61114-24-7.mol

Synonyms:Eugenyl isovalerate;Eugenol isovalerate;61114-24-7;(2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate;4-Allyl-2-methoxyphenyl isovalerate;UNII-FBC808249X;FBC808249X;EINECS 262-613-1;Butanoic acid, 3-methyl-, 2-methoxy-4-(2-propenyl)phenyl ester;SCHEMBL891511;FEMA NO. 4118;DTXSID80210004;PLUVLWUSXQCTNH-UHFFFAOYSA-N;EUGENYL ISOVALERATE [FHFI];AKOS030571664;Q27277902;Z28076676;2-methoxy-4-(prop-2-en-1-yl)phenyl 3-methylbutanoate;3-Methylbutyric acid 2-methoxy-4-(2-propenyl)phenyl ester;BUTANOIC ACID, 3-METHYL-, 2-METHOXY-4-(2-PROPEN-1-YL)PHENYL ESTER

Chemical Property of Eugenyl isovalerate

Chemical Property:

• Vapor Pressure: 0.000469mmHg at 25°C
• Boiling Point: 314.4°C at 760 mmHg
• Flash Point: 128.7°C
• PSA: 35.53000
• Density: 1.011g/cm³
• LogP: 3.37520
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 248.14124450
• Heavy Atom Count: 18
• Complexity: 273

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(=O)OC1=C(C=C(C=C1)CC=C)OC

Technology Process of Eugenyl isovalerate

There total 2 articles about Eugenyl 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: 87.0%

4-allylguaiacol (97-53-0) + isopentanoyl chloride (108-12-3) → 1-(4'-allyl-2'-methoxyphenyl)-3-methyl butanoate (61114-24-7)

Guidance literature:

With dmap; triethylamine; In dichloromethane; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1016/j.tet.2012.01.083

Reference yield:

→ 1-(4'-allyl-2'-methoxyphenyl)-3-methyl butanoate (61114-24-7)

Guidance literature:

Eugenol, Isovaleriansaeure / Py., 20grad;

Reference yield: 84.0%

1-(4'-allyl-2'-methoxyphenyl)-3-methyl butanoate (61114-24-7) → (E)-2-methoxy-4-(1-propen-1-yl)phenyl 3-methylbutanoate (61114-23-6,60958-23-8)

Guidance literature:

With dichloro-bis-μ-chloro-bis[(1-3η:6-8η)-2,7-dimethyloctadienediyl]diruthenium(II); In methanol; at 80 ℃; for 7h; diastereoselective reaction; Inert atmosphere; Sealed tube;

DOI:10.1016/j.tet.2012.01.083

upstream raw materials:

4-allylguaiacol

isopentanoyl chloride

Downstream raw materials:

(E)-2-methoxy-4-(1-propen-1-yl)phenyl 3-methylbutanoate