3-aminocyclohex-2-en-1-one 2-Cyclohexen-1-one, 3-amino- EINECS 226-014-9
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♦ High purity, all above 98.5%, no impurities after dissolution
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Density 1.1± 0.1g /cm3
Boiling point 212.4±30.0 °C at 760 mmHg
Melting point 129-133 °C(lit.)
Molecular formula C6H9NO
Molecular weight 111.142
Flash point 82.3±24.6 °C
Accurate mass 111.068413
PSA 43.09000
LogP minus 0.22
Vapor pressure 0.2±0.4 mmHg at 25°C
Refractive index of 1.520
Storage condition
Store in a cool, dry place away from light and sealed
stability
Stable at normal temperature and pressure
Molecular structure
Molecular property data:
1. Molar refractive index: 30.95
2, molar volume (m3/mol) : 101.8
3. Isotropic specific volume (90.2K) : 259.4
4. Surface tension (dyne/cm) : 42.1
5. Polarization (10-24cm 3) : 12.27
Computational chemistry
1. Reference value of hydrophobic parameter calculation (XlogP) :-0.1
2. Number of hydrogen bond donors :1
3. Number of hydrogen bond receptors :2
4. Number of rotatable bonds :0
5. Number of tautomers :8
6. Topological molecular polar surface area 43.1
7. Number of heavy atoms :8
8. Surface charge :0
9. Complexity :138
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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