4-Cyclohexene-1,2-dicarboxylic acid, monomethyl ester, (1S,2R)-

Base Information

• Chemical Name: 4-Cyclohexene-1,2-dicarboxylic acid, monomethyl ester, (1S,2R)-
• CAS No.: 88335-93-7
• Molecular Formula: C₉H₁₂O₄
• Molecular Weight: 184.192
• Hs Code.: 2914290090
• European Community (EC) Number: 677-215-7
• Mol file: 88335-93-7.mol

Synonyms:6-MCCA;6-methoxycarbonyl-3-cyclohexene-1-carboxylic acid

Chemical Property of 4-Cyclohexene-1,2-dicarboxylic acid, monomethyl ester, (1S,2R)-

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 65-67 ºC
• Refractive Index: 1.504
• Boiling Point: 306.506 ºC at 760 mmHg
• PKA: 4.26±0.40(Predicted)
• Flash Point: 121.291 ºC
• PSA: 63.60000
• Density: 1.231 g/cm³
• LogP: 0.82640
• Water Solubility.: Insoluble in water.
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 183.06573383
• Heavy Atom Count: 13
• Complexity: 239

Purity/Quality:

99%, ^*data from raw suppliers

(1S,2R)-cis-4-Cyclohexene-1,2-dicarboxylicAcid1-MonomethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1CC=CCC1C(=O)[O-]
• Isomeric SMILES: COC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-]
• Uses: (1S,2R)-cis-4-Cyclohexene-1,2-dicarboxylic acid 1-monomethyl ester is used in organic synthesis as a starting material and intermediate.

Technology Process of 4-Cyclohexene-1,2-dicarboxylic acid, monomethyl ester, (1S,2R)-

There total 30 articles about 4-Cyclohexene-1,2-dicarboxylic acid, monomethyl ester, (1S,2R)- 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%

methanol (67-56-1) + cis-1,2,3,6-tetrahydrophthalic anhydride (935-79-5) → (1R,6S)-6-methoxycarbonyl-3-cyclohexene-1-carboxylic acid (31139-02-3,31139-03-4,56124-48-2,88335-93-7,88335-94-8,93603-11-3)

Guidance literature:

methanol; cis-1,2,3,6-tetrahydrophthalic anhydride; With quinindine; In toluene; at -55 - -18 ℃; for 80h; Inert atmosphere;

With hydrogenchloride; In water; toluene; optical yield given as %ee; enantioselective reaction; Inert atmosphere;

DOI:10.1039/c2cc17915f

Reference yield: 100.0%

dimethyl cyclohex-4-ene-1,2-dicarboxylate (7500-55-2) → (1R,6S)-6-methoxycarbonyl-3-cyclohexene-1-carboxylic acid (31139-02-3,31139-03-4,56124-48-2,88335-93-7,88335-94-8,93603-11-3)

Guidance literature:

With pig liver esterase; In acetone; at 20 ℃; for 168h; pH=8; enantioselective reaction; aq. phosphate buffer; Enzymatic reaction;

DOI:10.1016/j.bmcl.2009.04.143

Reference yield: 99.0%

dimethyl cis-1,2,3,6-tetrahydrophthalate (4841-84-3) → (1R,6S)-6-methoxycarbonyl-3-cyclohexene-1-carboxylic acid (31139-02-3,31139-03-4,56124-48-2,88335-93-7,88335-94-8,93603-11-3)

Guidance literature:

With sodium hydroxide; disodium hydrogenphosphate; potassium dihydrogenphosphate; pig liver esterase; at 25 ℃; for 216h;

upstream raw materials:

dimethyl cis-1,2,3,6-tetrahydrophthalate

1-methyl hydrogen 1,2-cis-1,2-cyclohex-4-ene dicarboxylate

methanol

cis-1,2,3,6-tetrahydrophthalic anhydride

Downstream raw materials:

(1R,2S)-Cyclohex-4-ene-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester

(1S,2S)-Cyclohex-4-ene-1,2-dicarboxylic acid monomethyl ester

((1R,6R)-6-(hydroxymethyl)cyclohex-3-enyl)methanol

(4S,5S)-4,5-bis(hydroxymethyl)cyclohexene

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