Chroman-3-carboxylic acid methyl ester

Base Information

• Chemical Name: Chroman-3-carboxylic acid methyl ester
• CAS No.: 68281-60-7
• Molecular Formula: C11H12O3
• Molecular Weight: 192.21100
• DSSTox Substance ID: DTXSID60564552
• Mol file: 68281-60-7.mol

Synonyms:68281-60-7;CHROMAN-3-CARBOXYLIC ACID METHYL ESTER;Methyl chroman-3-carboxylate;methyl 3,4-dihydro-2H-1-benzopyran-3-carboxylate;methyl 3,4-dihydro-2H-chromene-3-carboxylate;MFCD04114625;methyl chromane-3-carboxylate;Methylchroman-3-carboxylate;SCHEMBL1519495;DTXSID60564552;VTQVMXQNZNGFJJ-UHFFFAOYSA-N;AKOS009098876;AB18711;BS-50174;SY148482;CS-0188402;E76354;EN300-124247;A836074;Z209908022

Chemical Property of Chroman-3-carboxylic acid methyl ester

Chemical Property:

• Boiling Point: 282.9±19.0 °C(Predicted)
• PSA: 35.53000
• Density: 1.165±0.06 g/cm3(Predicted)
• LogP: 1.41070
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 192.078644241
• Heavy Atom Count: 14
• Complexity: 215

Purity/Quality:

98% ^*data from raw suppliers

Chroman-3-carboxylicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1CC2=CC=CC=C2OC1

Technology Process of Chroman-3-carboxylic acid methyl ester

There total 6 articles about Chroman-3-carboxylic acid methyl ester 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:

2H-chromene-3-carbaldehyde (51593-69-2) + diazomethyl-trimethyl-silane (18107-18-1) → methyl 2H-1-benzopyran-3-carboxylate (36044-49-2) + C11H12O3 (68281-60-7)

Guidance literature:

2H-chromene-3-carbaldehyde; With aldehyde dehydrogenase from E_.coli; ene-reductase from Saccharomyces cerevisiae; NADH; In aq. phosphate buffer; at 30 ℃; for 1.5h; pH=7; Enzymatic reaction;

diazomethyl-trimethyl-silane; In methanol; aq. phosphate buffer; at 30 ℃; for 1h; pH=7; Enzymatic reaction;

DOI:10.1039/c4ob02282c

Reference yield:

2H-chromene-3-carbaldehyde (51593-69-2) + diazomethyl-trimethyl-silane (18107-18-1) → chroman-3-carboxylic acid methyl ester (68281-60-7) + methyl 2H-1-benzopyran-3-carboxylate (36044-49-2)

Guidance literature:

2H-chromene-3-carbaldehyde; With aldehyde dehydrogenase from E_.coli; ene-reductase from Saccharomyces cerevisiae; NADH; In aq. phosphate buffer; at 30 ℃; for 5h; pH=7; Enzymatic reaction;

diazomethyl-trimethyl-silane; In methanol; aq. phosphate buffer; at 30 ℃; for 1h; pH=7; Enzymatic reaction;

DOI:10.1039/c4ob02282c

Reference yield:

2H-chromene-3-carbaldehyde (51593-69-2) → chroman-3-carboxylic acid methyl ester (68281-60-7)

Guidance literature:

Multi-step reaction with 2 steps

1: NADH; aldehyde dehydrogenase from E_.coli; ene-reductase from Gluconobacter oxydans / aq. phosphate buffer / 5 h / 30 °C / pH 7 / Enzymatic reaction

2: methanol / 1 h / 30 °C

With aldehyde dehydrogenase from E_.coli; ene-reductase from Gluconobacter oxydans; NADH; In methanol; aq. phosphate buffer;

DOI:10.1039/c4ob02282c

upstream raw materials:

hydroxymethyl-3 chromanne

chromane-3-carbaldehyde

2H-chromene-3-carbaldehyde

diazomethyl-trimethyl-silane

Downstream raw materials:

hydroxymethyl-3 chromanne

Refernces