Geranyl 2-methylbutyrate

Base Information

• Chemical Name: Geranyl 2-methylbutyrate
• CAS No.: 68705-63-5
• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37
• European Community (EC) Number: 272-100-4
• UNII: MRW7QH0M9I
• DSSTox Substance ID: DTXSID50887489
• Nikkaji Number: J520.095D,J261.162G
• Wikidata: Q27284204
• Metabolomics Workbench ID: 45400
• Mol file: 68705-63-5.mol

Synonyms:Geranyl 2-methylbutyrate;68705-63-5;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate;Geranyl methylethylacetate;UNII-MRW7QH0M9I;Geranyl-2-methyl butyrate;MRW7QH0M9I;Butanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester;(E)-3,7-Dimethylocta-2,6-dienyl 2-methylbutyrate;EINECS 272-100-4;Butanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester;Butanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-;(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL 2-METHYLBUTANOATE;(Z)-3,7-Dimethylocta-2,6-dienyl 2-methylbutyrate;Geranyl methyl-acetae;geranyl 2-methyl butyrate;GERANYLMETHYLETHYLACETATE;SCHEMBL3504611;SCHEMBL6797007;FEMA NO. 4122;GERANYL 2-METHYLBUTANOATE;DTXSID50887489;PEQMAZJTEUEQJP-JLHYYAGUSA-N;LMFA07010894;GERANYL 2-METHYLBUTYRATE [FHFI];(+/-)-GERANYL 2-METHYLBUTYRATE;GERANYL 2-METHYLBUTYRATE, (E)-;GERANYL 2-METHYLBUTYRATE, (+/-)-;Q27284204;2-Methylbutanoic acid 3,7-dimethyl-2,6-octadienyl ester

Chemical Property of Geranyl 2-methylbutyrate

Chemical Property:

• Vapor Pressure: 0.00054mmHg at 25°C
• Boiling Point: 312.1°Cat760mmHg
• Flash Point: 97.5°C
• Density: 0.893g/cm³
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 238.193280068
• Heavy Atom Count: 17
• Complexity: 283

Purity/Quality:

99% ^*data from raw suppliers

GERANYL-METHYL-ETHYL-ACETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(=O)OCC=C(C)CCC=C(C)C
• Isomeric SMILES: CCC(C)C(=O)OC/C=C(\C)/CCC=C(C)C

Technology Process of Geranyl 2-methylbutyrate

There total 2 articles about Geranyl 2-methylbutyrate 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: 92.0%

(S)-2-Methylbutyric acid (1730-91-2) + Geraniol (106-24-1) → (E)-3,7-dimethylocta-2,6-dienyl (S)-2-methylbutanoate (959757-61-0,68705-63-5)

Guidance literature:

With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20 ℃; for 6h;

DOI:10.1002/anie.200702142

Reference yield:

2-Methylbutanoic acid (116-53-0,600-07-7) + Nerol (106-25-2) → neryl 2-methylbutanoate (68705-63-5)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane;

DOI:10.1080/14786419.2020.1839462

upstream raw materials:

2-Methylbutanoic acid

Nerol

(S)-2-Methylbutyric acid

Geraniol

Refernces

• 1、 Qin, Ying-Chuan,Stivala, Craig E.,Zakarian, Armen. "Acyclic stereocontrol in the Ireland-Claisen rearrangement of α-branched esters". . p. 7466 - 7469. Retrieved 2008/09/18.