3-Heptanol, nitrate

Base Information

• Chemical Name: 3-Heptanol, nitrate
• CAS No.: 82944-61-4
• Molecular Formula: C₇H₁₅NO₃
• Molecular Weight: 161.201
• DSSTox Substance ID: DTXSID701003014
• Mol file: 82944-61-4.mol

Synonyms:3-Heptyl nitrate;82944-61-4;heptan-3-yl nitrate;3-Heptanol, nitrate;RFSNRWONUSBTJN-UHFFFAOYSA-N;DTXSID701003014

Chemical Property of 3-Heptanol, nitrate

Chemical Property:

• Vapor Pressure: 0.737mmHg at 25°C
• Boiling Point: 190.8°Cat760mmHg
• Flash Point: 62.8°C
• Density: 0.985g/cm³
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 161.10519334
• Heavy Atom Count: 11
• Complexity: 111

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Heptanol, nitrate

There total 3 articles about 3-Heptanol, nitrate 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:

n-heptane (142-82-5) + acetic anhydride (108-24-7) → heptan-2-yl acetate (5921-82-4) + 2-nitrooxy-heptane (121955-34-8) + heptan-3-yl acetate (5921-83-5) + 3-heptyl nitrate (82944-61-4)

Guidance literature:

With nitric acid; Further byproducts given. Title compound not separated from byproducts;

Reference yield:

n-heptane (142-82-5) → Heptylnitrat (20633-12-9) + 4-nitrooxy-heptane (99420-88-9) + 2-nitrooxy-heptane (121955-34-8) + 3-heptyl nitrate (82944-61-4)

Guidance literature:

With methyl nitrite; ultra-zero air; nitrogen(II) oxide; at 25.9 ℃; for 0.333333h; Product distribution; Rate constant; Irradiation; further alkyl peroxy radical generator (Cl₂);

DOI:10.1021/j100220a022

Reference yield:

heptan-3-ol (589-82-2) → 3-heptyl nitrate (82944-61-4)

Guidance literature:

With sulfuric acid; nitric acid;

upstream raw materials:

n-heptane

heptan-3-ol

acetic anhydride