2-Nitro-1-butanol

Base Information

• Chemical Name: 2-Nitro-1-butanol
• CAS No.: 609-31-4
• Molecular Formula: C4H9NO3
• Molecular Weight: 119.12
• Hs Code.: 2905590090
• European Community (EC) Number: 210-188-8
• NSC Number: 3635
• UNII: 830A2921CB
• DSSTox Substance ID: DTXSID9025748
• Nikkaji Number: J487A
• Wikidata: Q27269372
• Mol file: 609-31-4.mol

Synonyms:2-NITRO-1-BUTANOL;2-Nitrobutanol;2-Nitrobutan-1-ol;1-Butanol, 2-nitro-;609-31-4;Caswell No. 601;CCRIS 5047;NSC 3635;EINECS 210-188-8;EPA Pesticide Chemical Code 056901;AI3-04493;UNII-830A2921CB;NSC-3635;830A2921CB;NSC3635;2-nitro-n-butanol;2-nitro-butan-1-ol;SCHEMBL635418;DTXSID9025748;AKOS006272892;LS-1453;Q27269372

Chemical Property of 2-Nitro-1-butanol

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 0.0343mmHg at 25°C
• Melting Point: -47 °C
• Refractive Index: 1.446
• Boiling Point: 214.4 °C at 760 mmHg
• PKA: 7.46±0.13(Predicted)
• Flash Point: 97.7 °C
• PSA: 66.05000
• Density: 1.132 g/cm³
• LogP: 0.55720
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 119.058243149
• Heavy Atom Count: 8
• Complexity: 77.8

Purity/Quality:

99% ^*data from raw suppliers

2-NITROBUTAN-1-OL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CO)[N+](=O)[O-]
• Uses: Organic synthesis.

Technology Process of 2-Nitro-1-butanol

There total 6 articles about 2-Nitro-1-butanol 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: 91.5%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 1-Nitropropane (108-03-2) → 2-nitro-1-butanol (609-31-4)

Guidance literature:

1-Nitropropane; With sodium hydroxide; In water; at 30 ℃;

formaldehyd; In water; at 30 ℃; for 2h; Solvent; Reagent/catalyst; Time;

Reference yield:

bis-(2-nitro-butoxy)-methane (73928-13-9) → 2-nitro-1-butanol (609-31-4)

Guidance literature:

Multistep reaction; (i) BCl₃, (ii) MeOH;

DOI:10.1021/jo01027a044

Reference yield:

1-tert-butoxy-2-nitro-butane (90227-61-5) → 2-nitro-1-butanol (609-31-4)

Guidance literature:

Multistep reaction; (i) BCl₃, (ii) MeOH;

DOI:10.1021/jo01027a044

upstream raw materials:

formaldehyd

1-Nitropropane

bis-(2-nitro-butoxy)-methane

1-tert-butoxy-2-nitro-butane

Downstream raw materials:

bis-(2-nitro-butoxy)-methane

propionic acid-(2-nitro-butyl ester)

2-nitrobutyl acrylate

isobutyric acid-(2-nitro-butyl ester)

Refernces

• 1、 Zhu, Chen,Han, Man-Yi,Liang, Xiu-Xia,Guan, Bin,Li, Pinhua,Wang, Lei. "Hydrogen-Bond-Assisted Sequential Reaction of Silyl Glyoxylates: Stereoselective Synthesis of Silyl Enol Ethers". supporting information. p. 54 - 59. Retrieved 2021/01/09.