1-Nitrobutane

Base Information

• Chemical Name: 1-Nitrobutane
• CAS No.: 627-05-4
• Molecular Formula: C4H9 N O2
• Molecular Weight: 103.121
• Hs Code.: 29042090
• European Community (EC) Number: 210-980-3
• NSC Number: 3648
• UN Number: 1993
• UNII: 7R02589S2G
• DSSTox Substance ID: DTXSID8020967
• Nikkaji Number: J1.695K
• Wikidata: Q27268734
• ChEMBL ID: CHEMBL1448549
• Mol file: 627-05-4.mol

Synonyms:1-NITROBUTANE;627-05-4;Butane, 1-nitro-;1-nitro-butane;CCRIS 3089;NSC 3648;EINECS 210-980-3;BRN 1743017;AI3-00107;DTXSID8020967;UNII-7R02589S2G;NSC-3648;7R02589S2G;4-01-00-00277 (Beilstein Handbook Reference);nitrobutane;NSC3648;1-Nitrobutane, 98%;NITROBUTANE, 1-;n-C4H9NO2;WLN: WN4;DTXCID20967;SCHEMBL265143;CHEMBL1448549;CHEBI:138425;Tox21_200346;MFCD00007409;AKOS015912667;LS-1506;NCGC00091705-01;NCGC00091705-02;NCGC00257900-01;CAS-627-05-4;LS-191257;FT-0608153;EN300-116922;Q27268734

Chemical Property of 1-Nitrobutane

Chemical Property:

• Vapor Pressure: 4.38mmHg at 25°C
• Melting Point: −81 °C(lit.)
• Refractive Index: n20/D 1.410(lit.)
• Boiling Point: 152-153 °C(lit.)
• PKA: 8.69±0.29(Predicted)
• Flash Point: 44 °C
• PSA: 45.82000
• Density: 0.973 g/mL at 25 °C(lit.)
• LogP: 1.58640
• Water Solubility.: 3.609g/L(25 oC)
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 103.063328530
• Heavy Atom Count: 7
• Complexity: 57.2
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

1-Nitrobutane ^*data from reagent suppliers

Safty Information:

• Statements: 10

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitros, Aliphatic
• Canonical SMILES: CCCC[N+](=O)[O-]

Technology Process of 1-Nitrobutane

There total 36 articles about 1-Nitrobutane 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: 98.0%

1-bromo-butane (109-65-9) → 1-nitrobutane (627-05-4)

Guidance literature:

With poly(vinylbenzyltriphenylphosphonium nitrite); In toluene; at 100 ℃; for 8h;

Reference yield: 95.8%

butyraldehyde oxime (110-69-0) → 1-nitrobutane (627-05-4)

Guidance literature:

With triethanolamine; dihydrogen peroxide; In water; acetonitrile; at 85 ℃; under 4650.47 Torr;

Reference yield: 90.0%

trans-4-Octene (14850-23-8) → 1-nitrobutane (627-05-4) + butyric acid (107-92-6)

Guidance literature:

upstream raw materials:

1-bromo-butane

1-nitroethylene

ethylmagnesium bromide

1-iodo-butane

Downstream raw materials:

cyclohexyl-(2-nitro-pentyl)-amine; hydrochloride

N-butylamine

butyric acid

1-nitro-4-(2-nitro-pentyl)-benzene

Refernces

Photochemical generation and reactivity of the 5,6-dihydrouridin-6-yl radical

10.1021/jo9012805

The research aims to study the reactivity of RNA radicals, specifically the 5,6-dihydrouridin-6-yl radical, using photochemical methods. The study employs Norrish type I photocleavage of the tert-butyl ketone (2b) to generate the 5,6-dihydrouridin-6-yl radical (1b) and investigates its reactivity under aerobic and anaerobic conditions. Key chemicals used include ?-mercaptoethanol as a trapping agent, benzoyl groups for enhanced detection via HPLC, and various ribonucleoside derivatives as precursors and product standards. The study finds that the radical can be cleanly generated with high mass balances, and its reactivity is similar to but slightly less than that of its 2'-deoxyribonucleoside analogue. The major product formed in the presence of O2 is 5'-benzoyl-6-hydroxy-5,6-dihydrouridine (6), while under anaerobic conditions, dihydrouridine (4) is the primary product. The study concludes that the 5,6-dihydrouridin-6-yl radical is a useful model for studying RNA radical chemistry and its potential role in oxidative RNA damage.

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