4-(3-Hydroxypropyl)-4-nitroheptane-1,7-diol

Base Information

• Chemical Name: 4-(3-Hydroxypropyl)-4-nitroheptane-1,7-diol
• CAS No.: 116747-80-9
• Molecular Formula: C10H21 N O5
• Molecular Weight: 235.28
• DSSTox Substance ID: DTXSID10408013
• Nikkaji Number: J416.311G
• Wikidata: Q82213370
• Mol file: 116747-80-9.mol

Synonyms:Nitromethanetrispropanol;116747-80-9;4-(3-hydroxypropyl)-4-nitroheptane-1,7-diol;4-(3-Hydroxypropyl)-4-nitro-1,7-heptanediol;nitro-methanetrispropanol;SCHEMBL2637043;DTXSID10408013;AKOS015916515;3,3',3''-(Nitromethylidyne)tris(1-propanol)

Chemical Property of 4-(3-Hydroxypropyl)-4-nitroheptane-1,7-diol

Chemical Property:

• Vapor Pressure: 6.89E-10mmHg at 25°C
• Melting Point: 59-65 °C(lit.)
• Refractive Index: 1.504
• Boiling Point: 447.5°Cat760mmHg
• Flash Point: 189.6°C
• PSA: 106.51000
• Density: 1.182g/cm³
• LogP: 0.84260
• XLogP3: 0
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 235.14197277
• Heavy Atom Count: 16
• Complexity: 170

Purity/Quality:

97% ^*data from raw suppliers

Nitromethanetrispropanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-(3-Hydroxypropyl)-4-nitroheptane-1,7-diol

There total 2 articles about 4-(3-Hydroxypropyl)-4-nitroheptane-1,7-diol 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: 95.0%

4-(2-carboxyethyl)-4-nitroheptanedioic acid (59085-15-3) → 4-(3-hydroxypropyl)-4-nitro-heptane-1,7-diol (116747-80-9)

Guidance literature:

With borane; In tetrahydrofuran; at 25 ℃; for 0.5h;

DOI:10.1021/jo00258a033

Reference yield:

tris(2-cyanoethyl)nitromethane (1466-48-4) → 4-(3-hydroxypropyl)-4-nitro-heptane-1,7-diol (116747-80-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 94 percent / conc. HCl / 0.75 h / Heating

2: 95 percent / BH₃ / tetrahydrofuran / 0.5 h / 25 °C

With hydrogenchloride; borane; In tetrahydrofuran;

DOI:10.1021/jo00258a033

Reference yield: 93.0%

4-(3-hydroxypropyl)-4-nitro-heptane-1,7-diol (116747-80-9) + 4-chloro-benzoyl chloride (122-01-0) → 1,7-bis(4-chlorobenzoyloxy)-4-<3-(4-chlorobenzoyloxy)propyl>-4-nitroheptane (138307-58-1)

Guidance literature:

With pyridine; for 30h;

DOI:10.1055/s-1991-26586

upstream raw materials:

4-(2-carboxyethyl)-4-nitroheptanedioic acid

tris(2-cyanoethyl)nitromethane

Downstream raw materials:

1,7-dibenzyloxy-4-(3-benzyloxypropyl)-4-nitroheptane

4-amino-4-<1-(3-hydroxypropyl)>-1,7-heptanediol

1,7-dibenzoyloxy-4-(3-benzoyloxypropyl)-4-nitroheptane

1,7-bis(4-chlorobenzyloxy)-4-<3-(4-chlorobenzyloxy)propyl>-4-nitroheptane