Phytenic acid

Base Information

• Chemical Name: Phytenic acid
• CAS No.: 3653-46-1
• Molecular Formula: C₂₀H₃₈O₂
• Molecular Weight: 310.521
• Hs Code.: 2916190090
• Nikkaji Number: J982.748J
• Mol file: 3653-46-1.mol

Synonyms:3,7,11,15-tetramethylhexadec-2-enoic acid;phytenic acid;phytenic acid, (R-(R*,R*-(E)))-isomer

Chemical Property of Phytenic acid

Chemical Property:

• Vapor Pressure: 3.97E-08mmHg at 25°C
• Boiling Point: 417.1°Cat760mmHg
• Flash Point: 311.7°C
• PSA: 37.30000
• Density: 0.892g/cm³
• LogP: 6.45640
• XLogP3: 8.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 13
• Exact Mass: 310.287180451
• Heavy Atom Count: 22
• Complexity: 318

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCC(C)CCCC(C)CCCC(=CC(=O)O)C
• Isomeric SMILES: CC(C)CCCC(C)CCCC(C)CCC/C(=C\C(=O)O)/C

Technology Process of Phytenic acid

There total 2 articles about Phytenic 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:

3,7,11,15-tetramethylhexadec-2-enal (120467-03-0) → phytenoic acid (3653-46-1,13956-50-8,30803-32-8)

Guidance literature:

With sodium chlorite; sodium dihydrogenphosphate; aminosulfonic acid; In water; tert-butyl alcohol; at 20 ℃; for 18h;

Reference yield:

3,7,11,15-tetramethyl-2-hexadecen-1-ol (7541-49-3,844467-91-0) → phytenoic acid (3653-46-1,13956-50-8,30803-32-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: oxalyl dichloride / dimethyl sulfoxide / dichloromethane / 1 h / -78 °C / Inert atmosphere

1.2: -78 - 20 °C / Inert atmosphere

2.1: aminosulfonic acid; sodium chlorite; sodium dihydrogenphosphate / water; tert-butyl alcohol / 18 h / 20 °C

With sodium chlorite; sodium dihydrogenphosphate; oxalyl dichloride; aminosulfonic acid; dimethyl sulfoxide; In dichloromethane; water; tert-butyl alcohol;

upstream raw materials:

3,7,11,15-tetramethyl-2-hexadecen-1-ol

3,7,11,15-tetramethylhexadec-2-enal

Refernces