Isanic acid

Base Information

• Chemical Name: Isanic acid
• CAS No.: 506-25-2
• Molecular Formula: C18H26O2
• Molecular Weight: 274.403
• UNII: JEO6512256
• DSSTox Substance ID: DTXSID701304957
• Nikkaji Number: J6.229D
• Wikidata: Q27281476
• Metabolomics Workbench ID: 968
• Mol file: 506-25-2.mol

Synonyms:Isanic acid;Erythrogenic acid;Bolecic acid;17-Octadecene-9,11-diynoic acid;Isanic acid [MI];506-25-2;octadec-17-en-9,11-diynoic acid;UNII-JEO6512256;JEO6512256;SCHEMBL1233280;DTXSID701304957;Octadeca-17-en-9,11-diin-saure;LMFA01030558;Q27281476

Chemical Property of Isanic acid

Chemical Property:

• Vapor Pressure: 3.17E-09mmHg at 25°C
• Melting Point: 39.5°
• Refractive Index: nD50 1.49148; nD78 1.4860
• Boiling Point: 446.7°C at 760 mmHg
• PKA: 4.77±0.10(Predicted)
• Flash Point: 209.7°C
• PSA: 37.30000
• Density: 0.973g/cm³
• LogP: 4.55490
• XLogP3: 5.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 12
• Exact Mass: 274.193280068
• Heavy Atom Count: 20
• Complexity: 394

Purity/Quality:

98%min ^*data from raw suppliers

ISANIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCCCCC#CC#CCCCCCCCC(=O)O

Technology Process of Isanic acid

There total 3 articles about Isanic acid 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:

1-chloro-5-hexyne (10297-06-0) → octadec-17-ene-9,11-diynoic acid (506-25-2)

Guidance literature:

Multi-step reaction with 3 steps

1: palladium/calcium carbonate; methyl acetate / Hydrogenation

2: sodium iodide; acetone / beim Behandeln des (nicht rein) erhaltenen 6-Jod-hex-1-ens mit Mononatriumacetylenid in fluessigem Ammoniak

3: copper (I)-chloride; ammonium chloride; aqueous hydrochloric acid / Reagens 4:Aethanol; Reagens 5:Sauerstoff

With hydrogenchloride; palladium on activated charcoal; Lindlar's catalyst; acetic acid methyl ester; ammonium chloride; acetone; sodium iodide; copper(l) chloride;

DOI:10.1039/jr9530001785

Reference yield:

6-chlorohexene (928-89-2) → octadec-17-ene-9,11-diynoic acid (506-25-2)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium iodide; acetone / beim Behandeln des (nicht rein) erhaltenen 6-Jod-hex-1-ens mit Mononatriumacetylenid in fluessigem Ammoniak

2: copper (I)-chloride; ammonium chloride; aqueous hydrochloric acid / Reagens 4:Aethanol; Reagens 5:Sauerstoff

With hydrogenchloride; ammonium chloride; acetone; sodium iodide; copper(l) chloride;

DOI:10.1039/jr9530001785

Reference yield:

1-octen-7-yne (65909-92-4) + dec-9-ynoic acid (1642-49-5) → octadec-17-ene-9,11-diynoic acid (506-25-2)

Guidance literature:

With hydrogenchloride; ammonium chloride; copper(l) chloride; Reagens 4:Aethanol; Reagens 5:Sauerstoff;

DOI:10.1039/jr9530001785

upstream raw materials:

1-octen-7-yne

dec-9-ynoic acid

1-chloro-5-hexyne

6-chlorohexene

Downstream raw materials:

azelaic acid

formaldehyd

Adipic acid

oxalic acid