Basic information
- Name:
Tetrahydro-4H-pyran-4-one
- CAS No.:
29943-42-8
- Molecular Structure:
- Formula:
- C5H8O2
- Molecular Weight:
- 100.12
- 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 Description:
- 24/25-36-26 Details
- Transport Information:
- UN 1224 3/PG 3
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Specification
The IUPAC name of Tetrahydro-4H-pyran-4-one is oxan-4-one. With the CAS registry number 29943-42-8, 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. Besides, it is colorless to light yellow liquid, which should be stored in sealed, refrigerated place. In addition, its molecular formula is C5H8O2 and molecular weight is 100.12.
The other characteristics of this product can be summarized as: (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.
Preparation of Tetrahydro-4H-pyran-4-one: this chemical can be prepared by Tetrahydro-pyran-4-ol.
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This reaction needs Fluorine and Acetonitrile. The yield is 90 %.
Uses of Tetrahydro-4H-pyran-4-one: it 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 %.
When you are using this chemical, please be cautious about it as the following: it 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.
People can use the following data to convert to the molecule structure.
(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