beta-Calendic acid

Base Information

• Chemical Name: beta-Calendic acid
• CAS No.: 822-19-5
• Molecular Formula: C₁₈H₃₀O₂
• Molecular Weight: 278.435
• DSSTox Substance ID: DTXSID501317144
• Nikkaji Number: J14.288C,J176.759C,J176.760G,J592.755B,J209.332D
• Wikidata: Q110884450
• Metabolomics Workbench ID: 577
• Mol file: 822-19-5.mol

Synonyms:beta-calendic acid;822-19-5;(8E,10E,12E)-octadeca-8,10,12-trienoic acid;8,10,12-octadecatrienoic acid;8E,10E,12E-octadecatrienoic acid;18961-59-6;8(E),10(E),12(E)-OCTADECATRIENOIC ACID;8,10,12-Octadecatrienoic acid, (8E,10E,12E)-;trans-8, trans-10, trans-12-octadecatrienoic acid;SCHEMBL1271127;SCHEMBL2230814;CHEBI:180176;DTXSID501317144;octadeca-8,10,12-trienoic acid;LMFA01030145;(8Z,10Z,12E)-8,10,12-Octadecatrienoic acid

Chemical Property of beta-Calendic acid

Chemical Property:

• Melting Point: 77 - 80 °C
• PSA: 37.30000
• LogP: 5.66050
• XLogP3: 6.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 13
• Exact Mass: 278.224580195
• Heavy Atom Count: 20
• Complexity: 301

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCC=CC=CC=CCCCCCCC(=O)O
• Isomeric SMILES: CCCCC/C=C/C=C/C=C/CCCCCCC(=O)O

Technology Process of beta-Calendic acid

There total 9 articles about beta-Calendic 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:

Octadeca-8t,10t,12c-triensaeure (5204-87-5) → t8,t10,t12-linolenic acid (822-19-5)

Guidance literature:

With iodine; pentane;

DOI:10.1139/v60-339

Reference yield:

methyl 8-oxooctanoate (3884-92-2) → t8,t10,t12-linolenic acid (822-19-5)

Guidance literature:

Multi-step reaction with 3 steps

1: (i) nBuLi, hexane, (ii) /BRN= 1762691/

2: NaOH

3: I₂ / CS₂ / Irradiation

With sodium hydroxide; iodine; In carbon disulfide;

DOI:10.1007/BF00915661

Reference yield:

8-chlorooctanoic acid methyl ester (16195-75-8) → t8,t10,t12-linolenic acid (822-19-5)

Guidance literature:

Multi-step reaction with 4 steps

1: (i) NaI, butanone, (ii) Me₃NO, CHCl₃

2: (i) nBuLi, hexane, (ii) /BRN= 1762691/

3: NaOH

4: I₂ / CS₂ / Irradiation

With sodium hydroxide; iodine; In carbon disulfide;

DOI:10.1007/BF00915661

upstream raw materials:

Octadeca-8t,10t,12c-triensaeure

Octadeca-8c,10t,12t-trien-1-saeureethylester

methyl 8-oxooctanoate

8-chlorooctanoic acid methyl ester