Ethyl 5,5-dimethyl-3-oxohexanoate

Base Information

• Chemical Name: Ethyl 5,5-dimethyl-3-oxohexanoate
• CAS No.: 5435-91-6
• Molecular Formula: C10H18 O3
• Molecular Weight: 186.25
• Hs Code.: 2918300090
• NSC Number: 21378
• DSSTox Substance ID: DTXSID60281353
• Nikkaji Number: J99.528B
• Wikidata: Q82015246
• Mol file: 5435-91-6.mol

Synonyms:5435-91-6;ethyl 5,5-dimethyl-3-oxohexanoate;5,5-DIMETHYL-3-OXO-HEXANOIC ACID ETHYL ESTER;Hexanoic acid, 5,5-dimethyl-3-oxo-, ethyl ester;NSC21378;5,5-dimethyl-3-oxohexanoic acid ethyl ester;SCHEMBL21299;DTXSID60281353;ethyl5,5-dimethyl-3-oxohexanoate;AB1431;ethyl 5,5-dimethyl-3-oxo-hexanoate;MFCD03844434;NSC-21378;AKOS013204202;SB37601;AS-44577;5,5-Dimethyl-3-oxo-hexanoicacidethylester;CS-0122093;Hexanoic acid,5-dimethyl-3-oxo-, ethyl ester;A830121

Chemical Property of Ethyl 5,5-dimethyl-3-oxohexanoate

Chemical Property:

• Vapor Pressure: 0.164mmHg at 25°C
• Boiling Point: 213.5°Cat760mmHg
• Flash Point: 81.4°C
• PSA: 43.37000
• Density: 0.958g/cm³
• LogP: 1.94490
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 186.125594432
• Heavy Atom Count: 13
• Complexity: 189

Purity/Quality:

99% ^*data from raw suppliers

Ethyl5,5-Dimethyl-3-oxohexanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(=O)CC(C)(C)C

Technology Process of Ethyl 5,5-dimethyl-3-oxohexanoate

There total 8 articles about Ethyl 5,5-dimethyl-3-oxohexanoate 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: 93.0%

→ Pivaloylacetessigsaeureethylester (5435-91-6)

Guidance literature:

Reference yield: 90.0%

diazoacetic acid ethyl ester (623-73-4) + 3,3-dimethylbutyrylaldehyde (2987-16-8) → Pivaloylacetessigsaeureethylester (5435-91-6)

Guidance literature:

With tin(ll) chloride; In dichloromethane; at 20 ℃;

DOI:10.1016/j.bmcl.2012.08.097

Reference yield: 85.7%

3,3-dimethylbutanoic acid chloride (7065-46-5) + ethyl acetate (141-78-6) → Pivaloylacetessigsaeureethylester (5435-91-6)

Guidance literature:

With lithium cyclohexylisopropylamide;

DOI:10.1021/jo00088a050

upstream raw materials:

4,4-dimethyl-pentan-2-one

Diethyl carbonate

3,3-dimethylbutanoic acid chloride

hydrogen ethyl malonate

Downstream raw materials:

C₂₆H₄₀N₄O₂

ethyl 5,5-dimethyl-3-oxo-2,2-bis(4-phenyl-1H-1,2,3-triazol-1-yl)hexanoate

3-(4,4-Dimethyl-2-oxo-pentyl)-cyclohexanone

(2-Neopentyl-3-furyl)(tert-butyl)methyl benzoate

Refernces

• 1、 Sund, Christian,Belda, Oscar,Borkakoti, Neera,Lindberg, Jimmy,Derbyshire, Dean,Vrang, Lotta,Hamelink, Elizabeth,Hgren, Cathrine,Woestenenk, Esmeralda,Wikstroem, Kristina,Eneroth, Anders,Lindstroem, Erik,Kalayanov, Genadiy. "Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7- tetrahydropyridinoazole templates". . p. 6721 - 6727,7. Retrieved 2012/12/12.
• 2、 -. "Acylaminothiazole derivatives, preparation and therapeutic use thereof". Page/Page column 7. . Retrieved 2008/06/13.