12,14-Heptacosadiynoic acid

Base Information

• Chemical Name: 12,14-Heptacosadiynoic acid
• CAS No.: 106510-41-2
• Molecular Formula: C₂₇H₄₆O₂
• Molecular Weight: 402.661
• Hs Code.: 2916190090
• DSSTox Substance ID: DTXSID30429503
• Nikkaji Number: J432.714D
• Metabolomics Workbench ID: 1055
• Mol file: 106510-41-2.mol

Synonyms:12,14-Heptacosadiynoic acid;106510-41-2;heptacosa-12,14-diynoic acid;4,4-diacetylbibenzyl;SCHEMBL417746;DTXSID30429503;CHEBI:165450;LMFA01030701

Chemical Property of 12,14-Heptacosadiynoic acid

Chemical Property:

• Melting Point: 38-40 °C
• Boiling Point: 545.8±23.0 °C(Predicted)
• PKA: 4.78±0.10(Predicted)
• PSA: 37.30000
• Density: 0.924±0.06 g/cm3(Predicted)
• LogP: 8.28980
• XLogP3: 10.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 21
• Exact Mass: 402.349780706
• Heavy Atom Count: 29
• Complexity: 494

Purity/Quality:

98% ^*data from raw suppliers

12,14-HEPTACOSADIYNOIC ACID 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCC#CC#CCCCCCCCCCCC(=O)O

Technology Process of 12,14-Heptacosadiynoic acid

There total 10 articles about 12,14-Heptacosadiynoic 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: 100.0%

C28H46O4 (1260495-81-5) → heptacosa-12,14-diynoic acid (106510-41-2)

Guidance literature:

With hydrogenchloride; acetic acid; In tetrahydrofuran; at 150 ℃; for 0.35h; Microwave irradiation;

DOI:10.1021/la202162q

Reference yield: 86.0%

12,14-heptacosadiyn-1-ol (136667-53-3) → heptacosa-12,14-diynoic acid (106510-41-2)

Guidance literature:

With dipyridinium dichromate; In N,N-dimethyl-formamide; Ambient temperature;

DOI:10.1021/jo00025a045

Reference yield:

1-Iodododecane (4292-19-7) → heptacosa-12,14-diynoic acid (106510-41-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 1) n-butyllithium / 1) THF, -23 deg C, 1 h, 2) THF, HMPA, 2.1) -23 deg C, 30 min., 2.2) RT, 1.5 h

2: 91 percent / 37percent HCl / methanol / Ambient temperature

3: 86 percent / pyridinium dichromate / dimethylformamide / Ambient temperature

With hydrogenchloride; dipyridinium dichromate; n-butyllithium; In methanol; N,N-dimethyl-formamide;

DOI:10.1021/jo00025a045

upstream raw materials:

ω-tridecyn-1-oic acid

1-iodo-1-tetradecyne

12,14-heptacosadiyn-1-ol

1-Iodododecane

Refernces

• 1、 Tseng, Chiao-Wei,Huang, Ding-Chi,Yang, Han-Li,Lin, Hsieh-Cheng,Li, Fang-Cheng,Pao, Chun-Wei,Tao, Yu-Tai. "Self-Assembly Behavior of Diacetylenic Acid Molecules upon Vapor Deposition: Odd–Even Effect on the Film Morphology". . p. 13948 - 13956. Retrieved 2020.
• 2、 Singh, Alok,Schnur, Joel M.. "A GENERAL METHOD FOR THE SYNTHESIS OF DIACETYLENIC ACIDS". . p. 847 - 852. Retrieved 2007/10/02.