Isopropyl 3,3-dimethylbutyrate

Base Information

Chemical Name:Isopropyl 3,3-dimethylbutyrate
CAS No.:60498-66-0
Molecular Formula:C9H18 O2
Molecular Weight:158.241
Hs Code.:2915900090
European Community (EC) Number:262-266-6
DSSTox Substance ID:DTXSID80209231
Nikkaji Number:J268.210I
Wikidata:Q83083445
Mol file:60498-66-0.mol

Synonyms:Isopropyl 3,3-dimethylbutyrate;60498-66-0;propan-2-yl 3,3-dimethylbutanoate;1-methylethyl 3,3-dimethylbutanoate;EINECS 262-266-6;SCHEMBL4002605;DTXSID80209231;AKOS008947995;FT-0757169;3,3-Dimethylbutanoic acid 1-methylethyl ester

Suppliers and Price of Isopropyl 3,3-dimethylbutyrate

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 5 raw suppliers

Chemical Property of Isopropyl 3,3-dimethylbutyrate

Chemical Property:

Vapor Pressure:3.32mmHg at 25°C
Boiling Point:153.5°C at 760 mmHg
Flash Point:46.6°C
PSA：26.30000
Density:0.874g/cm³
LogP:2.37420
XLogP3:2.6
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:158.130679813
Heavy Atom Count:11
Complexity:131

Purity/Quality:: 98%Min ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

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

Technology Process of Isopropyl 3,3-dimethylbutyrate

There total 2 articles about Isopropyl 3,3-dimethylbutyrate 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: 75.0%

: 1070-83-3
tert-Butylacetic acid

: 67-63-0,8013-70-5
isopropyl alcohol

: 60498-66-0
isopropyl 3,3-dimethylbutanoate

Guidance literature:: With hydrogenchloride; for 12h; Reflux;
DOI:10.1021/ja502205q

Reference yield:

: 60498-66-0
isopropyl 3,3-dimethylbutanoate

Guidance literature:: /BRN= 1755753/;

Reference yield:

: 60498-66-0
isopropyl 3,3-dimethylbutanoate

: 1583259-42-0
(2S,3S,4R)-isopropyl 5-(benzyloxy)-3-hydroxy-2-tert-butyl-4-(2,2,6,6-tetramethylpiperidin-1-yloxy)pentanoate

Guidance literature:: Multi-step reaction with 2 steps

1.1: diisopropylamine; n-butyllithium / hexane; tetrahydrofuran / 0.5 h / -78 - 0 °C

1.2: 2.5 h / -78 - 20 °C

2.1: titanium(IV) dichlorodiisopropylate / dichloromethane / 16 h / -20 °C / Inert atmosphere

With n-butyllithium; titanium(IV) dichlorodiisopropylate; diisopropylamine; In tetrahydrofuran; hexane; dichloromethane; 2.1: |Mukaiyama Aldol Addition;
DOI:10.1021/ja502205q