3,5-Dioxocyclohexanecarboxylic acid

Base Information

• Chemical Name: 3,5-Dioxocyclohexanecarboxylic acid
• CAS No.: 42858-60-6
• Molecular Formula: C7H8O4
• Molecular Weight: 156.138
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID70559515
• Nikkaji Number: J239.803F
• Wikidata: Q72472772
• Mol file: 42858-60-6.mol

Synonyms:3,5-dioxocyclohexanecarboxylic acid;42858-60-6;3,5-dioxocyclohexane-1-carboxylic acid;MFCD09836162;1,3-Cyclohexanedione-5-carboxylic acid;3,5-Dioxo-cyclohexanecarboxylic acid;Cyclohexanecarboxylic acid, 3,5-dioxo-;3,5-dioxocyclohexane carboxylic acid;3,5-dioxo-1-cyclohexanecarboxylic acid;SCHEMBL1839380;DTXSID70559515;3,5-dioxocyclohexanecarboxylicacid;MCGPFJGIBKPQGO-UHFFFAOYSA-N;AKOS006344989;PS-4331;3,5-dioxo-cyclohexane-1-carboxylic acid;SY023714;CS-0063200;EN300-109526;A826034;3,5-bis(oxidanylidene)cyclohexane-1-carboxylic acid;W-202743

Chemical Property of 3,5-Dioxocyclohexanecarboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 178.5-180 °C
• Refractive Index: 1.521
• Boiling Point: 401.509 °C at 760 mmHg
• PKA: 4.07±0.20(Predicted)
• Flash Point: 210.786 °C
• PSA: 71.44000
• Density: 1.398 g/cm³
• LogP: 0.00930
• Storage Temp.: 2-8°C
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 156.04225873
• Heavy Atom Count: 11
• Complexity: 203

Purity/Quality:

97% ^*data from raw suppliers

DihydroresorcylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: C1C(CC(=O)CC1=O)C(=O)O
• Uses: Dihydroresorcylic Acid is a useful reagent in detecting proteins in living cells.

Technology Process of 3,5-Dioxocyclohexanecarboxylic acid

There total 3 articles about 3,5-Dioxocyclohexanecarboxylic 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: 85.0%

3,5-Dihydroxybenzoic acid (99-10-5) → 3,5-cyclohexanedione-1-carboxylic acid (42858-60-6)

Guidance literature:

With hydrogen; sodium hydroxide; at 70 ℃; under 38787.1 Torr;

DOI:10.1016/j.bmcl.2008.11.073

Reference yield:

3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid (24941-58-0) → 3,5-cyclohexanedione-1-carboxylic acid (42858-60-6)

Guidance literature:

With hydrogenchloride;

DOI:10.1021/ja01525a042

Reference yield:

→ 3,5-cyclohexanedione-1-carboxylic acid (42858-60-6)

Guidance literature:

3,4,5-Trimethoxybenzoesaeure, 1) Na, NH3(fl.), 2) Hydrolyse mit 2percent HCl;

upstream raw materials:

3,5-Dihydroxybenzoic acid

3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid

Downstream raw materials:

3-methoxy-5-oxo-cyclohex-3-ene-1-carboxylic acid

3-ethoxy-5-carbethoxy-2-cyclohexenone

4-allyl-3,5-dioxo-cyclohexanecarboxylic acid

4-methyl-3,5-dioxo-cyclohexanecarboxylic acid