Hexane-1,3,6-tricarboxylic acid

Base Information

• Chemical Name: Hexane-1,3,6-tricarboxylic acid
• CAS No.: 1572-40-3
• Molecular Formula: C9H14O6
• Molecular Weight: 218.20400
• Hs Code.: 2917190090
• DSSTox Substance ID: DTXSID10564148
• Nikkaji Number: J23.162B
• Mol file: 1572-40-3.mol

Synonyms:hexane-1,3,6-tricarboxylic acid;1572-40-3;1,3,6-Hexanetricarboxylic acid;SCHEMBL500865;DTXSID10564148;YSARBTHSZMNCIB-UHFFFAOYSA-N

Chemical Property of Hexane-1,3,6-tricarboxylic acid

Chemical Property:

• PSA: 111.90000
• LogP: 0.80690
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 218.07903816
• Heavy Atom Count: 15
• Complexity: 247

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CC(CCC(=O)O)C(=O)O)CC(=O)O

Technology Process of Hexane-1,3,6-tricarboxylic acid

There total 10 articles about Hexane-1,3,6-tricarboxylic 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:

trinitrile mixture (C) → 4-Carboxy-suberinsaeure (1572-40-3)

Guidance literature:

trinitrile mixture (C); With sodium hydroxide; water; for 24h; Heating / reflux;

With hydrogenchloride; In water; at 20 ℃; pH=7.0;

With hydrogenchloride; In water; at 20 ℃; pH=1;

Reference yield:

1,3,6-hexanetricarbonitrile (1772-25-4) → 4-Carboxy-suberinsaeure (1572-40-3)

Guidance literature:

With sodium hydroxide;

DOI:10.1021/jo01016a003

Reference yield:

Diethyl-α-(3-cyan-propyl)-α-(2-cyan-ethyl)-malonat (1572-41-4) → 4-Carboxy-suberinsaeure (1572-40-3)

Guidance literature:

With hydrogenchloride; Heating;

DOI:10.1021/jo01016a003

upstream raw materials:

3-(1-cyano-2-oxo-cyclopentyl)-propionitrile

1-(2-cyanoethyl)-2-oxocyclopentanecarboxylic acid ethyl ester

1,3,6-hexanetricarbonitrile

Diethyl-α-(3-cyan-propyl)-α-(2-cyan-ethyl)-malonat