3-Nitropentane

Base Information

• Chemical Name: 3-Nitropentane
• CAS No.: 551-88-2
• Molecular Formula: C5H11NO2
• Molecular Weight: 117.148
• Hs Code.: 2904209090
• European Community (EC) Number: 863-298-9
• UNII: 3DB5UCN3UM
• DSSTox Substance ID: DTXSID2020979
• Nikkaji Number: J95.071H
• Wikidata: Q27257072
• Mol file: 551-88-2.mol

Synonyms:3-Nitropentane;pentane, 3-nitro

Chemical Property of 3-Nitropentane

Chemical Property:

• Vapor Pressure: 2.9mmHg at 25°C
• Melting Point: 24.33°C (estimate)
• Refractive Index: 1.4091
• Boiling Point: 156.3°Cat760mmHg
• PKA: 8.46±0.13(Predicted)
• Flash Point: 46.1°C
• PSA: 45.82000
• Density: 0.943g/cm³
• LogP: 1.97490
• Water Solubility.: 1.3g/L(25 oC)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 117.078978594
• Heavy Atom Count: 8
• Complexity: 73

Purity/Quality:

99%min ^*data from raw suppliers

3-NITROPENTANE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Nitropentane

There total 13 articles about 3-Nitropentane 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: 95.2%

3-pentanone oxime (1188-11-0) → 3-nitropentane (551-88-2)

Guidance literature:

With dihydrogen peroxide; magnesium oxide; In ethanol; water; at 105 ℃; under 7125.71 Torr;

Reference yield: 80.0%

2-Ethylbutanoic acid (88-09-5) → 3-nitropentane (551-88-2)

Guidance literature:

With nitronium tetrafluoborate; silver carbonate; In N,N-dimethyl acetamide; at 90 ℃; for 12h; regioselective reaction; Inert atmosphere; Schlenk technique;

DOI:10.1021/acs.joc.5b02133

Reference yield: 64.0%

3-bromopentane (1809-10-5) → 3-nitropentane (551-88-2)

Guidance literature:

With sodium nitrite; In dimethyl sulfoxide; at 20 ℃; for 18h;

DOI:10.1039/c0ob01047b

upstream raw materials:

3-bromo-3-nitro-pentane

diethylzinc

1-Nitropropane

(E)-3-nitro-2-pentene

Downstream raw materials:

HCl*bis[Lys(4-[1-{1-tert-butyl-3,3,5,5-tetraethylpiperazin-2-on-1-yloxy}ethyl]benzoyl)-Gly]-OMe

Boc-bis[Lys(4-[1-{1-tert-butyl-3,3,5,5-tetraethylpiperazin-2-on-1-yloxy}ethyl]benzoyl)-Gly]-OH

Boc-bis[Lys(4-[1-{1-tert-butyl-3,3,5,5-tetraethylpiperazin-2-on-1-yloxy}ethyl]benzoyl)-Gly]-OMe

HCl*Lys(4-[1-{1-tert-butyl-3,3,5,5-tetraethylpiperazin-2-on-1-yloxy}ethyl]benzoyl)-Gly-OMe

Refernces

• 1、 Iffland,Yen. "-". . p. 4083. Retrieved 1954.
• 2、 Mar?eková, Michaela,Ger?a, Peter,?oral, Michal,Moncol, Ján,Berke?, Du?an,Kolarovi?, Andrej,Jakubec, Pavol. "Crystallization Does It All: An Alternative Strategy for Stereoselective Aza-Henry Reaction". supporting information. p. 4580 - 4584. Retrieved 2019/06/17.