ETHYL 3-METHYLHEXANOATE

Base Information

• Chemical Name: ETHYL 3-METHYLHEXANOATE
• CAS No.: 41692-47-1
• Molecular Formula: C9H18 O2
• Molecular Weight: 158.241
• Hs Code.: 2915900090
• DSSTox Substance ID: DTXSID30483165
• Nikkaji Number: J1.877.168C
• Mol file: 41692-47-1.mol

Synonyms:Ethyl3-methylhexanoate

Chemical Property of ETHYL 3-METHYLHEXANOATE

Chemical Property:

• Melting Point: -66.1°C (estimate)
• Refractive Index: 1.4119
• Boiling Point: 183.34°C (estimate)
• PSA: 26.30000
• Density: 0.8679
• LogP: 2.37580
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 110

Purity/Quality:

3-Methylhexanoicacidethylester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(C)CC(=O)OCC

Technology Process of ETHYL 3-METHYLHEXANOATE

There total 4 articles about ETHYL 3-METHYLHEXANOATE 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: 50.0%

diazoacetic acid ethyl ester (623-73-4) + pentane (109-66-0,8031-35-4,9078-70-0) → ethyl 3-methylhexanoate (41692-47-1) + ethyl heptanoate (106-30-9) + ethyl-3-ethyl-pentanoate (80246-72-6)

Guidance literature:

With F₂₇-Tp(4Bo,3CF₂CF₃)Ag(thf); In carbon dioxide; at 40 ℃; under 152010 Torr; regioselective reaction; Supercritical conditions;

DOI:10.1126/science.1204131

Reference yield: 20.0%

diazoacetic acid ethyl ester (623-73-4) + pentane (109-66-0,8031-35-4,9078-70-0) → ethyl 3-methylhexanoate (41692-47-1) + ethyl heptanoate (106-30-9) + C11H20O4 + ethyl-3-ethyl-pentanoate (80246-72-6)

Guidance literature:

With C₁₅HBBr₃F₁₈N₆^(1-)*Ag⁽¹⁺⁾*C₄H₈O; In water; at 20 ℃; for 14h; regioselective reaction;

DOI:10.1021/acscatal.6b03669

Reference yield:

1-hexene (592-41-6,25067-06-5) + ethanol (64-17-5) → ethyl 3-methylhexanoate (41692-47-1) + ethyl heptanoate (106-30-9)

Guidance literature:

With cobalt; at 180 ℃; under 220652 Torr;

upstream raw materials:

diethyl isopropylmalonate

sodium ethanolate

1-hexene

ethanol

Downstream raw materials:

2-methylhexan-1-ol

Refernces

• 1、 álvarez, María,Gava, Riccardo,Rodríguez, Manuel R.,Rull, Silvia G.,Pérez, Pedro J.. "Water as the Reaction Medium for Intermolecular C-H Alkane Functionalization in Micellar Catalysis". . p. 3707 - 3711. Retrieved 2017/06/09.
• 2、 Fuentes, M. Angeles,Olmos, Andrea,Caballero, Ana,Perez, Pedro J.,Munoz, Bianca K.,Jacob, Kane,Etienne, Michel,Gonzalez-Nunez, M. Elena,Mello, Rossella,Asensio, Gregorio. "Catalytic functionalization of methane and light alkanes in supercritical carbon dioxide". supporting information. p. 11013 - 11018,6. Retrieved 2015/01/07.