4-Acetyl-4-methylheptanedioate

Base Information

• Chemical Name: 4-Acetyl-4-methylheptanedioate
• CAS No.: 19830-09-2
• Molecular Formula: C10H16 O5
• Molecular Weight: 216.23
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID60941662
• Wikidata: Q82918560
• Mol file: 19830-09-2.mol

Synonyms:4-acetyl-4-methylheptanedioate;4-acetyl-4-methyl-heptanedioate;DTXSID60941662;A813973

Chemical Property of 4-Acetyl-4-methylheptanedioate

Chemical Property:

• Vapor Pressure: 5.87E-09mmHg at 25°C
• Melting Point: 124-125°C
• Boiling Point: 439.6°Cat760mmHg
• Flash Point: 233.8°C
• PSA: 91.67000
• Density: 1.201g/cm³
• LogP: 1.31130
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 214.08412354
• Heavy Atom Count: 15
• Complexity: 240

Purity/Quality:

98%min ^*data from raw suppliers

4-ACETYL-4-METHYLHEPTANEDIOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: R36/37/38:Irritating to eyes, respiratory system and skin.
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C(C)(CCC(=O)[O-])CCC(=O)[O-]

Technology Process of 4-Acetyl-4-methylheptanedioate

There total 2 articles about 4-Acetyl-4-methylheptanedioate 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: 92.0%

4-acetyl-4-methyl-heptanedinitrile (1681-17-0) → 4-acetyl-4-methyl-heptanedioic acid (19830-09-2)

Guidance literature:

With sodium hydroxide; In water;

DOI:10.1002/mrc.1260240306

Reference yield:

→ 4-acetyl-4-methyl-heptanedioic acid (19830-09-2)

Guidance literature:

Aus 4-Methyl-4-acetyl-pimelinsaeuredinitril;

Reference yield: 63.0%

4-acetyl-4-methyl-heptanedioic acid (19830-09-2) → 4-acetyl-4-methyl cyclohexanone (6848-93-7)

Guidance literature:

With acetic anhydride; for 14h; Heating;

DOI:10.1039/P29810000026

upstream raw materials:

4-acetyl-4-methyl-heptanedinitrile

Downstream raw materials:

4-Methyl-4-acetyl-pimelinsaeure-diethylester

4-acetyl-4-methyl cyclohexanone

4-hydroxy-1-methylbicyclo[2.2.2]octan-2-one

1-methyl-4-morpholinocyclohex-3-enyl methyl ketone

Refernces

• 1、 Adcock, William,Abeywickrema, Anil N.,Iyer, V. Sankar,Kok, Gaik B.. "Transmission of Polar Substituent Effects Through the Bicyclooctane Ring System as Monitored by NMR Shifts: a 13C NMR Study of 4-Substituted-1-methylbicyclooctanes". . p. 213 - 220. Retrieved 2007/10/02.