Malvalic acid

Base Information

• Chemical Name: Malvalic acid
• CAS No.: 503-05-9
• Molecular Formula: C₁₈H₃₂O₂
• Molecular Weight: 280.451
• Hs Code.: 2916209090
• UNII: 02AJQ7VS2H
• DSSTox Substance ID: DTXSID50198300
• Nikkaji Number: J11.821D
• Wikipedia: Malvalic_acid
• Wikidata: Q412814
• Metabolomics Workbench ID: 1892
• Mol file: 503-05-9.mol

Synonyms:malvalic acid

Chemical Property of Malvalic acid

Chemical Property:

• Vapor Pressure: 1.09E-07mmHg at 25°C
• Boiling Point: 404.9°Cat760mmHg
• Flash Point: 301.6°C
• PSA: 37.30000
• Density: 0.954g/cm³
• LogP: 5.86250
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 14
• Exact Mass: 280.240230259
• Heavy Atom Count: 20
• Complexity: 305

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Organic Acids
• Canonical SMILES: CCCCCCCCC1=C(C1)CCCCCCC(=O)O

Technology Process of Malvalic acid

There total 4 articles about Malvalic 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:

1,6-diiodohexane (629-09-4) → malvalic acid (503-05-9)

Guidance literature:

Multi-step reaction with 2 steps

1: butyl lithium, HMPA / Ambient temperature

2: aq. NaOH

With N,N,N,N,N,N-hexamethylphosphoric triamide; sodium hydroxide; n-butyllithium;

DOI:10.1016/S0040-4039(00)91664-2

Reference yield:

1,1,2-tribromo-2-n-octylcyclopropane (108176-04-1) → malvalic acid (503-05-9)

Guidance literature:

Multi-step reaction with 2 steps

1: butyl lithium, HMPA / Ambient temperature

2: aq. NaOH

With N,N,N,N,N,N-hexamethylphosphoric triamide; sodium hydroxide; n-butyllithium;

DOI:10.1016/S0040-4039(00)91664-2

Reference yield:

sodium cyanide (143-33-9,25596-52-5) + 1-(6-Iodo-hexyl)-2-octyl-cyclopropene → malvalic acid (503-05-9)

Guidance literature:

With sodium hydroxide;

DOI:10.1016/S0040-4039(00)91664-2

upstream raw materials:

sodium cyanide

1,6-diiodohexane

1,1,2-tribromo-2-n-octylcyclopropane

Downstream raw materials:

Methyl malvalate

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