Dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate

Base Information

• Chemical Name: Dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate
• CAS No.: 83935-54-0
• Molecular Formula: C13H21 N O8
• Molecular Weight: 319.312
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID40446221
• Nikkaji Number: J352.501E
• Wikidata: Q82264820
• Mol file: 83935-54-0.mol

Synonyms:83935-54-0;Dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate;Heptanedioic acid,4-(3-methoxy-3-oxopropyl)-4-nitro-, 1,7-dimethyl ester;SCHEMBL10845666;DTXSID40446221;FORHCCKVQQRGBQ-UHFFFAOYSA-N;AKOS015904659;gamma-carbomethoxyethyl-gamma-nitropimelic acid dimethyl ester;4-[2-(Methoxycarbonyl)ethyl]-4-nitroheptanedioic acid dimethyl ester

Chemical Property of Dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate

Chemical Property:

• Boiling Point: 416.3±45.0 °C(Predicted)
• PSA: 124.72000
• Density: 1.198±0.06 g/cm3(Predicted)
• LogP: 1.38470
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 12
• Exact Mass: 319.12671663
• Heavy Atom Count: 22
• Complexity: 364

Purity/Quality:

97% ^*data from raw suppliers

Dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CCC(CCC(=O)OC)(CCC(=O)OC)[N+](=O)[O-]

Technology Process of Dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate

There total 4 articles about Dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate 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: 97.0%

nitromethane (75-52-5) + acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) → dimethyl 4-nitro-4-<1-<2-(methoxycarbonyl)ethyl>>heptanedioate (83935-54-0)

Guidance literature:

With N-benzyl-N,N,N-triethylammonium chloride; potassium carbonate; Ambient temperature;

DOI:10.1039/a700300e

Reference yield:

nitromethane (75-52-5) + acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) → methyl 4-nitrobutyrate (13013-02-0) + dimethyl 4-nitro-1,7-heptanedioate (7766-83-8) + dimethyl 4-nitro-4-<1-<2-(methoxycarbonyl)ethyl>>heptanedioate (83935-54-0)

Guidance literature:

With sodium hydroxide; In dichloromethane; at 20 ℃; for 24h; Yield given. Yields of byproduct given;

DOI:10.1055/s-1982-29965

Reference yield:

methanol (67-56-1) → dimethyl 4-nitro-4-<1-<2-(methoxycarbonyl)ethyl>>heptanedioate (83935-54-0)

Guidance literature:

With toluene-4-sulfonic acid; benzene;

upstream raw materials:

nitromethane

acrylic acid methyl ester

methanol

Downstream raw materials:

4-(2-carboxyethyl)-4-nitroheptanedioic acid

1-aza-spiro[4.5]decane-2,8-dione

8,8-dimethoxy-1-aza-spiro[4.5]decan-2-one

8-hydroxy-2-oxo-1-azaspiro[4.5]dec-7-ene-7-carboxylic acid methyl ester