2,2,6-Trimethyl-4H-1,3-dioxin-4-one CAS5394-63-8

Details:

Density 1.1± 0.1g /cm3

Boiling point 219.5±0.0 °C at 760 mmHg

Melting point 12-13 °C(lit.)

Molecular formula C7H10O3

Molecular weight 142.152

Flash point 86.7±0.0 °C

Accurate mass 142.062988

PSA 35.533000

LogP 0.15

Appearance Characteristics Dark brown liquid/orange to brown liquid

Vapor pressure 0.1±0.4 mmHg at 25°C

Refractive index 1.439

Storage condition

Store in a cool, dry place away from light and sealed

 

stability

Stable at normal temperature and pressure

 

Water is practically insoluble

Molecular structure

Molecular property data:

 

1. Molar refractive index: 35.41

 

2, molar volume (m3/mol) : 134.7

 

3, equal volume (90.2K) : 306.7

 

4. Surface tension (dyne/cm) : 26.8

 

5. Polarization (10-24cm 3) : 14.04

 

Computational chemistry

1. Reference value for calculating hydrophobic parameters (XlogP) :1.2

 

2. Number of hydrogen bond donors :0

 

3. Number of hydrogen bond receptors :3

 

4. Number of rotatable bonds :0

 

5. Number of tautomers: None

 

6. Topological molecular polar surface area 35.5

 

7. Number of heavy atoms :10

 

8. Surface charge :0

 

9. Complexity :191

 

10. Number of isotope atoms :0

 

11. Determine the number of primary constitutive centers :0

 

12. Number of indeterminate atomic orthotropic centers :0

 

13. Determine the number of chemical bond constitutive centers :0

 

14. Number of uncertain bond constitutive centers :0

 

15. Number of covalent bond units :1

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