Diatretyne 2

Base Information

• Chemical Name: Diatretyne 2
• CAS No.: 463-15-0
• Molecular Formula: C8H3NO2
• Molecular Weight: 145.1149
• UNII: 901HZ602ZX
• DSSTox Substance ID: DTXSID001277846
• Nikkaji Number: J92.049E,J8.192B
• Wikidata: Q27271268
• Metabolomics Workbench ID: 44649
• Mol file: 463-15-0.mol

Synonyms:Diatretyne 2;Nudic acid B;Diatretynnitril;Diatretyne II;463-15-0;Diatretin 2;7-Cyano-trans-2-heptene-4,6-diynoic acid;BRN 1703425;UNII-901HZ602ZX;901HZ602ZX;2-HEPTENE-4,6-DIYNOIC ACID, 7-CYANO-, (E)-;(2E)-7-CYANOHEPT-2-EN-4,6-DIYNOIC ACID;1402-35-3;4-02-00-02346 (Beilstein Handbook Reference);3625-68-1;Diatetryne II;7-Cyano-2-heptene-4,6-diynoic acid;(E)-7-cyanohept-2-en-4,6-diynoic acid;DIATRETYNE NITRILE;DIATRETYNE II [MI];C8H3NO2;C8H3O2N;CHEBI:185077;C8-H3-N-O2;C8-H3-O2-N;DTXSID001277846;AKOS006377469;2-Heptene-4,6-diynoic acid, 7-cyano-;LS-74554;LS-97593;7-Cyano-(E)-2-Heptene-4,6-diynoic acid;(2E)-7-Cyano-2-heptene-4,6-diynoic acid;Q27271268;2-HEPTENE-4,6-DIYNOIC ACID, 7-CYANO-, (2E)-

Chemical Property of Diatretyne 2

Chemical Property:

• Vapor Pressure: 0.000246mmHg at 25°C
• Boiling Point: 301.5°Cat760mmHg
• Flash Point: 136.1°C
• PSA: 61.09000
• Density: 1.333g/cm³
• LogP: 0.15758
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 145.016378338
• Heavy Atom Count: 11
• Complexity: 355

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(=CC(=O)O)C#CC#CC#N
• Isomeric SMILES: C(=C/C(=O)O)\C#CC#CC#N

Technology Process of Diatretyne 2

There total 2 articles about Diatretyne 2 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:

8-hydroxy-oct-6t-ene-2,4-diynenitrile (98434-00-5) → 7-cyano-hept-2t-ene-4,6-diynoic acid (463-15-0,1402-35-3,3625-68-1)

Guidance literature:

With chromium(VI) oxide; sulfuric acid;

Reference yield:

(E)-2-penten-4-yn-1-ol (35042-52-5) → 7-cyano-hept-2t-ene-4,6-diynoic acid (463-15-0,1402-35-3,3625-68-1)

Guidance literature:

Multi-step reaction with 2 steps

1: copper (I)-chloride; ammonium chloride; aqueous ammonia / und Behandeln des Reaktionsprodukts mit Kalium-hexacyanoferrat(III) in Wasser

2: chromium (VI)-oxide; aqueous sulfuric acid

With chromium(VI) oxide; ammonium hydroxide; sulfuric acid; ammonium chloride; copper(l) chloride;

upstream raw materials:

8-hydroxy-oct-6t-ene-2,4-diynenitrile

(E)-2-penten-4-yn-1-ol