2H-Pyran-4-carboxylic acid, tetrahydro-, methyl ester
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2H-Pyran-4-carboxylic acid, tetrahydro-, methyl ester
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CAS No:
110238-91-0
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Formula:
C7H12O3
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Chemical Name:
2H-Pyran-4-carboxylic acid, tetrahydro-, methyl ester
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Synonyms:
2H-Pyran-4-carboxylic acid,tetrahydro-,methyl ester;Methyl tetrahydropyran-4-carboxylate;Tetrahydropyran-4-carboxylic acid methyl ester;Methyl tetrahydro-2H-pyran-4-carboxylate;4-(Methoxycarbonyl)tetrahydropyran;Tetrahydro-2H-pyran-4-carboxylic acid methyl ester
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CAS No:
2H-Pyran-4-carboxylic acid, tetrahydro-, methyl ester Basic Attributes
144.17
144.17
422-770-0
DTXSID00378519
29329990
Characteristics
35.5
0.4
1.080 g/mL at 20 °C(lit.)
78 °C @ Solvent: Hexane
80.5-81 °C @ Press: 16 Torr
86°C
1.440
0.583mmHg at 25°C
Safety Information
1993
2
36-36/37/38
26-37/39
Xi
Harmful
P264, P280, P305+P351+P338, P33, P313
H319
|Danger|H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]|P273, P280, P305+P351+P338, P310, and P501|Aggregated GHS information provided by 87 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|Warning|H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]|P264, P280, P305+P351+P338, and P337+P313|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
2H-Pyran-4-carboxylic acid, tetrahydro-, methyl ester Use and Manufacturing
Tetrahydro-2H-pyran-4-carboxylic acid (1.00 g, 7.68 mmol) was slowly added to a stirred suspension of anhydrous potassium carbonate (1.17 g, 8.45 mmol) in acetone (40 mL), followed by dimethyl sulfate (0.8 mL, 8.45 mmol). The mixture was stirred and heated for 3 h. The inorganic salts were then removed by filtration and washed with acetone, and the filtrate was dried and concentrated to give methyl tetrahydro-2H-pyran-4-carboxylate (1.1 g, 99percent), which was used in the next step without further purification. GC-MS m/z 145 (MH+); 1H NMR (300 MHz, CDCl3) δ 11.70-1.80 (m, 4H), 2.47-2.52 (m, 1H), 3.34-3.43 (m, 2H), 3.65 (s, 3H), 3.88-3.95 (m, 2H).In a 300 ml glass flask equipped with stirrer, thermometer and reflux condenser, 22.8 g (197.4 mmol) of 4-cyanotetrahydropyran having a purity of 99percent synthesized in Example 5, 60percent (98 mmol) 98percent sulfuric acidas well as130 ml (3.21 mol) of methanol was added under nitrogen atmosphere, the mixture was reacted at 70 to 75°C. for 10 hours with stirring. After completion of the reaction, 100 ml of water was added, the reaction solution was cooled to room temperature. The organic layer and aqueous layer were separated. Then, the aqueous layer was extracted three times with 200 ml of ethyl acetate, the organic layer and the ethyl acetate extract were mixed, and concentrated under reduced pressure. The concentrate thus obtained was distilled under reduced pressure (75 to 76 ° C., 1.2 to 13 kPa) to obtain 18.3 g of methyl tetrahydropyran-4-carboxylate as a colorless liquid having a purity of 98.7percent (area percentage by gas chromatography) (isolation yield: 63.5percent).
Computed Properties
Molecular Weight:144.17
XLogP3:0.4
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:144.078644241
Monoisotopic Mass:144.078644241
Topological Polar Surface Area:35.5
Heavy Atom Count:10
Complexity:116
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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