3-Methyladipic acid

Base Information

• Chemical Name: 3-Methyladipic acid
• CAS No.: 3058-01-3
• Molecular Formula: C₇H₁₂O₄
• Molecular Weight: 160.17
• Hs Code.: 29171990
• Nikkaji Number: J57.740E
• Metabolomics Workbench ID: 37305
• Mol file: 3058-01-3.mol

Synonyms:3-Methyladipic acid;NSC 22069;

Chemical Property of 3-Methyladipic acid

Chemical Property:

• Vapor Pressure: 1.47E-05mmHg at 25°C
• Melting Point: 100-102 °C(lit.)
• Refractive Index: 1.4336 (estimate)
• Boiling Point: 341.4 °C at 760 mmHg
• PKA: 4.66±0.10(Predicted)
• Flash Point: 170.6 °C
• PSA: 74.60000
• Density: 1.197
• LogP: 0.96200
• Water Solubility.: 198.7g/L(25.9 oC)
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 160.07355886
• Heavy Atom Count: 11
• Complexity: 153

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Methyladipic Acid >99.0%(T) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(CCC(=O)O)CC(=O)O
• Isomeric SMILES: C[C@@H](CCC(=O)O)CC(=O)O

Technology Process of 3-Methyladipic acid

There total 125 articles about 3-Methyladipic 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: 100.0%

p-methylcyclohexanol (589-91-3) → 3-methyladipic acid (3058-01-3,81177-02-8)

Guidance literature:

With oxygen; trifluoroacetic acid; sodium nitrite; at 0 - 20 ℃; for 5.25h; Product distribution / selectivity;

Reference yield: 100.0%

1-methylcyclohexan-4-one (589-92-4) → 3-methyladipic acid (3058-01-3,81177-02-8)

Guidance literature:

With oxygen; trifluoroacetic acid; sodium nitrite; at 0 - 20 ℃; for 5.25h; Product distribution / selectivity;

Reference yield: 67.0%

oxone + Os(VIII) + pulegone (89-82-7,90449-51-7) → 3-methyladipic acid (3058-01-3,81177-02-8)

Guidance literature:

With hydrogenchloride; sodium hydrogencarbonate; sodium sulfate; OsO₄; In ethyl acetate; N,N-dimethyl-formamide; tert-butyl alcohol;

upstream raw materials:

Citronellol

pulegone

chloroform

p-methylcyclohexanol

Downstream raw materials:

dimethyl 3-methylhexanedioate

acetone

3-methyl-cyclopentanone

3-methyl-hexanedioyl dichloride

Refernces

• 1、 Beller, Matthias,Ge, Yao,Huang, Weiheng,Jackstell, Ralf,Liu, Jiawang,Neumann, Helfried,Yang, Ji. "Direct and Selective Synthesis of Adipic and Other Dicarboxylic Acids by Palladium-Catalyzed Carbonylation of Allylic Alcohols". supporting information. p. 20394 - 20398. Retrieved 2020/09/21.
• 2、 -. "OXIDATIVE CLEAVAGE OF OLEFINS, EPOXIDES AND ALCOHOLS". Page/Page column 23. . Retrieved 2019/02/06.