Ethyl 4,4-dimethylpentanoate

Base Information

• Chemical Name: Ethyl 4,4-dimethylpentanoate
• CAS No.: 10228-99-6
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• DSSTox Substance ID: DTXSID10567614
• Nikkaji Number: J1.085.321D
• Wikidata: Q82453543
• Mol file: 10228-99-6.mol

Synonyms:ethyl 4,4-dimethylpentanoate;10228-99-6;Pentanoic acid, 4,4-dimethyl-, ethyl ester;ethyl4,4-dimethylpentanoate;SCHEMBL3368077;DTXSID10567614;PUJGGPCGKBGBAD-UHFFFAOYSA-N;AB7193;MFCD16620942;EN300-193688

Chemical Property of Ethyl 4,4-dimethylpentanoate

Chemical Property:

• Boiling Point: 164.4±8.0 °C(Predicted)
• PSA: 26.30000
• Density: 0.876±0.06 g/cm3(Predicted)
• LogP: 2.37580
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 122

Purity/Quality:

98%,99%, ^*data from raw suppliers

Ethyl4,4-dimethylpentanoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 4,4-dimethylpentanoate

There total 18 articles about Ethyl 4,4-dimethylpentanoate 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: 100.0%

ethyl (E)-4,4-dimethyl-2-pentenoate (22147-62-2) → ethyl 4,4-dimethylpentanoate (10228-99-6)

Guidance literature:

With platinum(IV) oxide; hydrogen; In ethyl acetate; for 12h;

Reference yield: 88.0%

4,4-Dimethyl-2-(pyridin-2-ylsulfanyl)-pentanoic acid ethyl ester → ethyl 4,4-dimethylpentanoate (10228-99-6)

Guidance literature:

With zinc; In acetic acid;

DOI:10.1016/S0040-4020(98)00729-7

Reference yield: 88.0%

t-butyl bromide (507-19-7) + ethyl acrylate (140-88-5,9003-32-1) → ethyl 4,4-dimethylpentanoate (10228-99-6)

Guidance literature:

With zinc copper; In ethanol; for 1h; Mechanism; Irradiation; other alkyl halides, other electron deficient olefins, var. solvents;

DOI:10.1080/00397919108020831

upstream raw materials:

ethanol

4,4-dimethylvaleronitrile

triethyl orthoacrylate

tert-butylmagnesium chloride

Downstream raw materials:

methyl {(2S,4R)-1-[(1S)-1-(3,3-dimethylbutyl)-4,4-dimethylpent-2-yn-1-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl}acetate

5-allyl-5-(2,2-dimethyl-propyl)-pyrimidine-2,4,6-trione

diethyl (2,2-dimethylpropyl)malonate