Methyl 3,3-dimethyl-4-nitrobutanoate

Base Information

Chemical Name:Methyl 3,3-dimethyl-4-nitrobutanoate
CAS No.:34687-04-2
Molecular Formula:C7H13NO4
Molecular Weight:175.18200
Hs Code.:
DSSTox Substance ID:DTXSID701289206
Mol file:34687-04-2.mol

Synonyms:methyl 3,3-dimethyl-4-nitrobutanoate;34687-04-2;SCHEMBL13732135;MROKADHZDXBQMO-UHFFFAOYSA-N;DTXSID701289206;3,3-dimethyl-4-nitro-butyric acid methyl ester

Suppliers and Price of Methyl 3,3-dimethyl-4-nitrobutanoate

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 2 raw suppliers

Chemical Property of Methyl 3,3-dimethyl-4-nitrobutanoate

Chemical Property:

Boiling Point:70-75 °C(Press: 0.5 Torr)
PKA:8.49±0.50(Predicted)
PSA：72.12000
Density:1.092±0.06 g/cm3(Predicted)
LogP:1.37560
XLogP3:1
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:175.08445790
Heavy Atom Count:12
Complexity:182

Purity/Quality:: 95% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC(C)(CC(=O)OC)C[N+](=O)[O-]

Technology Process of Methyl 3,3-dimethyl-4-nitrobutanoate

There total 3 articles about Methyl 3,3-dimethyl-4-nitrobutanoate 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: 79.0%

: 924-50-5
Methyl 3,3-dimethylacrylate

: 75-52-5
nitromethane

: 34687-04-2
methyl 3,3-dimethyl-4-nitrobutanoate

Guidance literature:: With 1,8-diazabicyclo[5.4.0]undec-7-ene; at 20 ℃; for 24h;

Reference yield: 48.0%

: 34687-04-2
methyl 3,3-dimethyl-4-nitrobutanoate

Guidance literature:: With N,N,N',N'-tetramethylguanidine; at 20 ℃; for 12h; Inert atmosphere;

Reference yield:

: 541-47-9
3-Methylbutenoic acid

: 34687-04-2
methyl 3,3-dimethyl-4-nitrobutanoate

Guidance literature:: Multi-step reaction with 2 steps

1: sulfuric acid / 16 h / Reflux

2: 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 60 h / 60 °C

With sulfuric acid; 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile;
DOI:10.1021/acs.joc.1c00351