3-Cyclohexyl-4-methoxy-4-oxobutanoatato

Base Information

• Chemical Name: 3-Cyclohexyl-4-methoxy-4-oxobutanoatato
• CAS No.: 213270-44-1
• Molecular Formula: C11H18O4
• Molecular Weight: 214.262
• Hs Code.: 29171990
• DSSTox Substance ID: DTXSID40943881
• Wikidata: Q82921056
• Mol file: 213270-44-1.mol

Synonyms:DTXSID40943881;3-Cyclohexyl-4-methoxy-4-oxobutanoatato

Chemical Property of 3-Cyclohexyl-4-methoxy-4-oxobutanoatato

Chemical Property:

• Vapor Pressure: 1.01E-05mmHg at 25°C
• Melting Point: 47.9 °C
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 346.5 °C at 760 mmHg
• PKA: 4.43±0.19(Predicted)
• Flash Point: 130.7 °C
• PSA: 63.60000
• Density: 1.1328 (rough estimate)
• LogP: 1.83060
• Storage Temp.: Refrigerator (+4°C)
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 213.11268402
• Heavy Atom Count: 15
• Complexity: 225

Purity/Quality:

99% ^*data from raw suppliers

(S)-2-CYCLOHEXYL SUCCINIC ACID-1- METHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(CC(=O)[O-])C1CCCCC1
• Isomeric SMILES: COC(=O)[C@@H](CC(=O)[O-])C1CCCCC1

Technology Process of 3-Cyclohexyl-4-methoxy-4-oxobutanoatato

There total 1 articles about 3-Cyclohexyl-4-methoxy-4-oxobutanoatato 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:

3-cyclohexylidene-4-methoxy-4-oxobutanoic acid (21985-20-6) → (S)-2-cyclohexylsuccinic acid 1-methyl ester (213270-44-1,220498-07-7) + (3R)-3-cyclohexyl-4-methoxy-4-oxobutanoic acid (220498-07-7)

Guidance literature:

With hydrogen; sodium methylate; <(S,S)-(Me-BPE)Rh(cod)>BF4; In methanol; at 20 ℃; under 4125.3 Torr; Title compound not separated from byproducts;

DOI:10.1002/(SICI)1521-3773(19980803)37:13/14<1931::AID-ANIE1931>3.0.CO;2-3

Reference yield: 72.0%

N-(4-methoxybenzyl)pent-4-en-1-amine (1208242-58-3) + (S)-2-cyclohexylsuccinic acid 1-methyl ester (213270-44-1,220498-07-7) → C24H35NO4 (1208242-60-7)

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; at 20 ℃;

DOI:10.1016/j.bmcl.2009.11.005

Reference yield:

(S)-2-cyclohexylsuccinic acid 1-methyl ester (213270-44-1,220498-07-7) → C10H17BrO2 (928063-49-4)

Guidance literature:

With bromine; mercury(II) oxide; In tetrachloromethane; for 1.5h; Heating / reflux;

upstream raw materials:

3-cyclohexylidene-4-methoxy-4-oxobutanoic acid

Downstream raw materials:

C₁₂H₂₁NO₃

C₁₁H₂₀O₃

C₁₀H₁₇BrO₂

C₂₄H₃₅NO₄

Refernces