Methyl 4-methyl-4-nitropentanoate

Base Information

• Chemical Name: Methyl 4-methyl-4-nitropentanoate
• CAS No.: 16507-02-1
• Molecular Formula: C7H13 N O4
• Molecular Weight: 175.185
• Hs Code.: 2915900090
• European Community (EC) Number: 627-862-6
• NSC Number: 63913
• DSSTox Substance ID: DTXSID30289780
• Nikkaji Number: J129.138F
• Wikidata: Q82027247
• Mol file: 16507-02-1.mol

Synonyms:Methyl 4-methyl-4-nitropentanoate;16507-02-1;Methyl 4-nitro-4-valerate;4-nitro-4-methylpentanoic acid methyl ester;Pentanoic acid, 4-methyl-4-nitro-, methyl ester;methyl 4-methyl-4-nitro-pentanoate;4-methyl-4-nitro-pentanoic acid methyl ester;NSC63913;4-methyl-4-nitropentanoic acid methyl ester;Valeric acid, 4-methyl-4-nitro-, methyl ester;NCIOpen2_000057;SCHEMBL475682;SCHEMBL17347350;DTXSID30289780;MFCD00047757;NSC-63913;AKOS005174185;METHYL 4-METHYL-4-NITROVALERATE;LS-04188;Methyl 4-methyl-4-nitropentanoate, 96%;CS-0163759;FT-0637373;4-nitro-4-methylpentanoic acid, methyl ester;A18280;A810620;J-010183

Chemical Property of Methyl 4-methyl-4-nitropentanoate

Chemical Property:

• Vapor Pressure: 0.0298mmHg at 25°C
• Refractive Index: n20/D 1.441(lit.)
• Boiling Point: 79 °C1 mm Hg(lit.)
• Flash Point: >230 °F
• PSA: 72.12000
• Density: 1.114 g/mL at 25 °C(lit.)
• LogP: 1.51810
• XLogP3: 0.8
• 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:

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

Methyl 4-methyl-4-nitropentanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 4-methyl-4-nitropentanoate

There total 6 articles about Methyl 4-methyl-4-nitropentanoate 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: 95.0%

2-nitropropane (79-46-9) + acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) → methyl 4-methyl-4-nitropentanoate (16507-02-1)

Guidance literature:

With Merrifield resin-bound azidoproazaphosphatrane; In tetrahydrofuran; at 20 ℃; for 10h;

DOI:10.1021/jo062505z

Reference yield: 90.0%

2-nitropropane (79-46-9) + benzaldehyde (100-52-7) + acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) → methyl 4-methyl-4-nitropentanoate (16507-02-1) + 2-(hydroxy-phenyl-methyl)-4-methyl-4-nitro-pentanoic acid methyl ester

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran;

DOI:10.1016/j.tetlet.2004.07.122

Reference yield: 62.0%

2-nitropropene (4749-28-4) + acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) → methyl 4-methyl-4-nitropentanoate (16507-02-1)

Guidance literature:

With sodium tetrahydroborate; In methanol; for 24h; Ambient temperature;

upstream raw materials:

2-nitropropane

acrylic acid methyl ester

Methyl 3-bromopropionate

2-nitropropene

Downstream raw materials:

5,5-dimethyl-2-pyrrolidone

4-amino-4-methyl-pentan-1-ol

4-methyl-4-nitro-1-pentanol

4-methyl-4-nitropentanoic acid

Refernces

• 1、 -. "2,3-DIHYDRO-1H-PYRROLIZINE-7-FORMAMIDE DERIVATIVE AND APPLICATION THEREOF". Paragraph 0451; 0452; 0453; 0454. . Retrieved 2021/04/16.
• 2、 -. "A class of histone acetylase p300 inhibitors, and application thereof". Paragraph 0280-0284. . Retrieved 2020/06/17.