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| CAS No.: | 29943-42-8 |
|---|---|
| Name: | Tetrahydro-4H-pyran-4-one |
| Molecular Structure: | |
|
|
|
| Formula: | C5H8O2 |
| Molecular Weight: | 100.117 |
| Synonyms: | 2H-3,5,6-Trihydropyran-4-one;Tetrahydro-2H-pyran-4-one;4-THP;4-Oxotetrahydropyran;Tetrahydro-pyran-4-one; |
| EINECS: | 249-967-2 |
| Density: | 1.065 g/cm3 |
| Boiling Point: | 167.5 °C at 760 mmHg |
| Flash Point: | 63.6 °C |
| Solubility: | miscible in water |
| Appearance: | colorless to light yellow liquid |
| Hazard Symbols: |
 Xi,  F
|
| Risk Codes: | 10-36/37/38 |
| Safety: | 24/25-36-26 |
| Transport Information: | UN 1224 3/PG 3 |
| PSA: | 26.30000 |
| LogP: | 0.36590 |
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| Conditions | Yield |
|---|---|
| With cesium iodide In ethanol; water at 90℃; under 8250.83 Torr; Temperature; Pressure; | 95.9% |
- 1194657-31-2
4-nitrosotetrahydro-2H-pyran-4-yl 2,2,2-trichloroacetate
A
- 29943-42-8
Tetrahydro-4H-pyran-4-one
B
- 10024-97-2
dinitrogen monoxide
C
- 76-03-9
trichloroacetic acid
| Conditions | Yield |
|---|---|
| With water In methanol; aq. phosphate buffer at 20℃; for 24h; pH=7.4; Kinetics; Reagent/catalyst; Sealed tube; | A n/a B 95% C n/a |
A
- 29943-42-8
Tetrahydro-4H-pyran-4-one
B
- 75-99-0
2,2-Dichloropropionic acid
C
- 10024-97-2
dinitrogen monoxide
| Conditions | Yield |
|---|---|
| With water In methanol; aq. phosphate buffer at 20℃; for 24h; pH=7.4; Kinetics; Reagent/catalyst; Sealed tube; | A n/a B n/a C 92% |
- 108-97-4
4-pyrone
- 29943-42-8
Tetrahydro-4H-pyran-4-one
| Conditions | Yield |
|---|---|
| With 5%-palladium/activated carbon; hydrogen In methanol; toluene at 20℃; for 5h; | 86% |
| With hydrogen; 5% palladium/carbon hydrated In ethanol; toluene at 20℃; for 3 - 8.5h; Product distribution / selectivity; | 85.4% |
| With hydrogen; palladium on activated carbon In toluene at 20℃; for 12h; Product distribution / selectivity; | 77% |
- 2081-44-9
Tetrahydro-pyran-4-ol
- 29943-42-8
Tetrahydro-4H-pyran-4-one
| Conditions | Yield |
|---|---|
| With pyridinium chlorochromate In dichloromethane for 2.5h; Ambient temperature; | 85% |
| With chromium(VI) oxide; water | |
| With alkali dichromate; sulfuric acid | |
| With fluorine In acetonitrile | 90 % Turnov. |
- 84302-42-1
2,3-dihydro-4H-pyran-4-one
- 29943-42-8
Tetrahydro-4H-pyran-4-one
| Conditions | Yield |
|---|---|
| With hydrogen; 5% palladium/carbon hydrated In ethanol; toluene at 20℃; for 3h; Product distribution / selectivity; | 71% |
- 3592-25-4
1,5-dichloropentan-3-one
- 29943-42-8
Tetrahydro-4H-pyran-4-one
| Conditions | Yield |
|---|---|
| With sodium dihydrogenphosphate; phosphoric acid at 100℃; for 3h; | 35% |
| Conditions | Yield |
|---|---|
| With bis{rhodium[3,3'-(1,3-phenylene)bis(2,2-dimethylpropanoic acid)]}; [bis(acetoxy)iodo]benzene In Isopropyl acetate at 80℃; | A 15% B 12% C 27% D 16% |
- 2919-05-3
pent-4-en-2-yn-1-ol
- 29943-42-8
Tetrahydro-4H-pyran-4-one
| Conditions | Yield |
|---|---|
| With sulfuric acid; mercury(II) sulfate |
- 67728-90-9
1,5-dimethoxypent-2-yne
- 29943-42-8
Tetrahydro-4H-pyran-4-one
| Conditions | Yield |
|---|---|
| With sulfuric acid; mercury(II) sulfate |
- 2994-63-0
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Specification
1. Introduction of Tetrahydro-4H-pyran-4-one
The Tetrahydro-4H-pyran-4-one is oxan-4-one,with the CAS registry number 29943-42-8, is a kind of colorless to light yellow liquid. It is also named as 2H-3,5,6-Trihydropyran-4-one. The product's categories are Oxygen Cyclic Compounds; Blocks; Heterocycles; Heterocycles Series; Carbonyl Compounds; Pyrans, Piperidines & Piperazines; Ketone; Pyrans, Piperidines & Piperazines. Tetrahydro-4H-pyran-4-one should be stored in shady and cool warehouse.
2.Properties of Tetrahydro-4H-pyran-4-one
(1)EINECS: 249-967-2; (2)ACD/LogP: -0.78; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -0.78; (5)ACD/LogD (pH 7.4): -0.78; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 8.93; (9)ACD/KOC (pH 7.4): 8.93; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 0; (13)Index of Refraction: 1.44; (14)Molar Refractivity: 24.79 cm3; (15)Molar Volume: 93.9 cm3; (16)Surface Tension: 33.4 dyne/cm; (17)Density: 1.065 g/cm3; (18)Flash Point: 63.6 °C; (19)Enthalpy of Vaporization: 40.4 kJ/mol; (20)Boiling Point: 167.5 °C at 760 mmHg; (21)Vapour Pressure: 1.69 mmHg at 25 °C.
3. Structure descriptors of Tetrahydro-4H-pyran-4-one
(1)SMILES: O=C1CCOCC1
(2)InChI: InChI=1/C5H8O2/c6-5-1-3-7-4-2-5/h1-4H2
(3)InChIKey: JMJRYTGVHCAYCT-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C5H8O2/c6-5-1-3-7-4-2-5/h1-4H2
(5)Std. InChIKey: JMJRYTGVHCAYCT-UHFFFAOYSA-N
4. Safety information of Tetrahydro-4H-pyran-4-one
Tetrahydro-4H-pyran-4-one is flammable. It is also irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Moreover, please avoid contact with skin and eyes. And you should wear suitable protective clothing.
5. Preparation of Tetrahydro-4H-pyran-4-one
Tetrahydro-4H-pyran-4-one can be prepared by Tetrahydro-pyran-4-ol.
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This reaction needs Fluorine and Acetonitrile. The yield is 90 %.
6. Uses of Tetrahydro-4H-pyran-4-one
Tetrahydro-4H-pyran-4-one can react with Morpholine to get 4-(3,6-Dihydro-2H-pyran-4-yl)-morpholine.
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This reaction needs Toluene by heating for 6 hours. The yield is 84.5 %.