Heptanoic acid, 2,2-dimethyl-6-oxo-, methyl ester

Base Information

• Chemical Name: Heptanoic acid, 2,2-dimethyl-6-oxo-, methyl ester
• CAS No.: 926-27-2
• Molecular Formula: C₁₀H₁₈O₃
• Molecular Weight: 186.251
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID00336972
• Nikkaji Number: J127.382E
• Wikidata: Q82104496
• Mol file: 926-27-2.mol

Synonyms:Heptanoic acid, 2,2-dimethyl-6-oxo-, methyl ester;926-27-2;Methyl ester of 2,2-Dimethyl-6-oxoheptanoic acid;DTXSID00336972;Methyl 2,2-dimethyl-6-oxoheptanoate #;2,2-Dimethyl-6-oxoheptanoic acid methyl ester

Chemical Property of Heptanoic acid, 2,2-dimethyl-6-oxo-, methyl ester

Chemical Property:

• PSA: 43.37000
• LogP: 1.94490
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 186.125594432
• Heavy Atom Count: 13
• Complexity: 194

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CCCC(C)(C)C(=O)OC

Technology Process of Heptanoic acid, 2,2-dimethyl-6-oxo-, methyl ester

There total 8 articles about Heptanoic acid, 2,2-dimethyl-6-oxo-, methyl ester 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: 98.0%

geronic acid (461-11-0) + trimethoxonium tetrafluoroborate (420-37-1) → methyl geronate (926-27-2)

Guidance literature:

With sodium hydrogencarbonate; In methanol; at 20 ℃; for 0.0833333h;

DOI:10.1139/cjc-2013-0494

Reference yield:

(E)-β-ionone (79-77-6,14901-07-6) → methyl geronate (926-27-2)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium permanganate / acetone / 1.5 h / 0 - 20 °C

2: sodium hydrogencarbonate / methanol / 0.08 h / 20 °C

With potassium permanganate; sodium hydrogencarbonate; In methanol; acetone;

DOI:10.1139/cjc-2013-0494

Reference yield:

geronic acid semicarbazone → methyl geronate (926-27-2)

Guidance literature:

Multi-step reaction with 2 steps

1: manganese(IV) oxide; sulfuric acid / water; methanol / 2 h / 20 °C

2: sodium hydrogencarbonate / methanol / 0.08 h / 20 °C

With manganese(IV) oxide; sulfuric acid; sodium hydrogencarbonate; In methanol; water;

DOI:10.1139/cjc-2013-0494

upstream raw materials:

diazomethane

(E)-β-ionone

1,3,3-Trimethyl-2-(3-methyl-2-methylene-3-butenylidene)cyclohexanol

4-nitro-peroxybenzoic acid 1,3,3-trimethyl-cyclohexyl ester