3,3-Bis(nitromethyl)pentane

Base Information

• Chemical Name: 3,3-Bis(nitromethyl)pentane
• CAS No.: 14035-99-5
• Molecular Formula: C₇H₁₄N₂O₄
• Molecular Weight: 190.199
• Hs Code.: 2904209090
• European Community (EC) Number: 633-036-6
• NSC Number: 85340
• DSSTox Substance ID: DTXSID10292757
• Nikkaji Number: J1.135.105K
• Wikidata: Q82031191
• Mol file: 14035-99-5.mol

Synonyms:3,3-bis(nitromethyl)pentane;14035-99-5;NSC85340;NCIOpen2_001166;DTXSID10292757;NSC-85340;AKOS024333557

Chemical Property of 3,3-Bis(nitromethyl)pentane

Chemical Property:

• Vapor Pressure: 0.00153mmHg at 25°C
• Boiling Point: 295.4°Cat760mmHg
• Flash Point: 131.9°C
• PSA: 91.64000
• Density: 1.12g/cm³
• LogP: 2.39260
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 190.09535693
• Heavy Atom Count: 13
• Complexity: 172

Purity/Quality:

99%, ^*data from raw suppliers

2,2-DIETHYL-1,3-DINITROPROPANE Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 3,3-Bis(nitromethyl)pentane

There total 5 articles about 3,3-Bis(nitromethyl)pentane 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: 23.0%

nitromethane (75-52-5) + pentan-3-one (96-22-0) → 3,3-bis(nitromethyl)pentane (14035-99-5) + 3-nitromethyl-pentan-3-ol (156544-56-8)

Guidance literature:

With P(MeNCH₂CH₂)3N; magnesium sulfate; for 18h; Ambient temperature;

DOI:10.1021/jo9818733

Reference yield: 15.0%

nitromethane (75-52-5) + pentan-3-one (96-22-0) → 3,3-bis(nitromethyl)pentane (14035-99-5)

Guidance literature:

nitromethane; With 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; at 20 ℃; for 0.166667h;

pentan-3-one; In tetrahydrofuran; at 20 ℃; for 18h;

DOI:10.21577/0103-5053.20210055

Reference yield:

nitromethane (75-52-5) + pentan-3-one (96-22-0) → 3,3-bis(nitromethyl)pentane (14035-99-5) + 2-ethyl-1-nitrobut-1-ene (185308-45-6)

Guidance literature:

With calcium sulfate; dimethyl amine; at 0 - 5 ℃;

upstream raw materials:

nitromethane

pentan-3-one

dimethyl amine

Downstream raw materials:

5,5-diethyl-tetrahydro-pyrimidin-2-one

Refernces

• 1、 Kisanga, Philip B.,Verkade, John G.. "P(RNCH2CH2)3N: An Efficient Promoter for the Nitroaldol (Henry) Reaction". . p. 4298 - 4303. Retrieved 2007/10/03.