4-Methyl-4-nitropentanoic acid

Base Information

• Chemical Name: 4-Methyl-4-nitropentanoic acid
• CAS No.: 32827-16-0
• Molecular Formula: C6H11NO4
• Molecular Weight: 161.158
• Hs Code.: 2915900090
• NSC Number: 403227,49604
• DSSTox Substance ID: DTXSID10177671
• Nikkaji Number: J2.010.376K
• Wikidata: Q83047983
• Mol file: 32827-16-0.mol

Synonyms:4-METHYL-4-NITROPENTANOIC ACID;32827-16-0;23102-02-5;NSC49604;SCHEMBL44822;DTXSID10177671;KHKJLJHJTQRHSA-UHFFFAOYSA-N;MFCD11168308;NSC-49604;NSC403227;4-METHYL-4-NITROPENTANOICACID;AKOS005174997;NSC-403227;LS-04771;CS-0308960;EN300-144293

Chemical Property of 4-Methyl-4-nitropentanoic acid

Chemical Property:

• Vapor Pressure: 0.000177mmHg at 25°C
• Boiling Point: 306.3°Cat760mmHg
• Flash Point: 137.7°C
• PSA: 83.12000
• Density: 1.193g/cm³
• LogP: 1.42970
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 161.06880783
• Heavy Atom Count: 11
• Complexity: 170

Purity/Quality:

98%min ^*data from raw suppliers

4-methyl-4-nitropentanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Methyl-4-nitropentanoic acid

There total 6 articles about 4-Methyl-4-nitropentanoic acid 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 4-methyl-4-nitro-pentanoate (23102-02-5) → 4-methyl-4-nitropentanoic acid (32827-16-0)

Guidance literature:

With sodium carbonate; In water;

Reference yield: 94.0%

methyl 4-methyl-4-nitropentanoate (16507-02-1) → 4-methyl-4-nitropentanoic acid (32827-16-0)

Guidance literature:

methyl 4-methyl-4-nitropentanoate; With sodium hydroxide; ethanol; water; for 24h;

With hydrogenchloride;

Reference yield: 91.0%

tert-butyl 4-methyl-4-nitropentanoate (627539-06-4) → 4-methyl-4-nitropentanoic acid (32827-16-0)

Guidance literature:

With formic acid; water; at 25 ℃; for 12h;

DOI:10.1002/ejoc.200300238

upstream raw materials:

4-methyl-4-nitrovaleronitrile

methyl 4-methyl-4-nitropentanoate

ethyl 4-methyl-4-nitro-pentanoate

tert-butyl 4-methyl-4-nitropentanoate

Downstream raw materials:

dihydro-5,5-dimethyl-2(3H)-furanone

4-Methyl-4-nitro-pentanoic acid 2,2-dinitro-propyl ester

Dinitro-1,6-tetramethyl-1,1,6,6-hexan

3-Methyl-2-cyclopenten-1-one