trans-2-Heptenal CAS18829-55-5

Details:

Density 0.8± 0.1g /cm3
Boiling point 166.0±0.0 °C at 760 mmHg
Molecular formula C7H12O
Molecular weight 112.170
Flash point 53.3±0.0 °C
Precise mass 112.088814
PSA 17.07000
LogP 2.11
Appearance properties Colorless fluid, spicy green, slightly fatty aromatic
Vapor density >1 (vs air)
Vapor pressure 1.8±0.3 mmHg at 25°C
Refractive index 1.428
Storage conditions Refrigerator (+4°C) + Flammables area
Molecular structure
1. Molar refractive index: 34.72

2. Molar volume (m3/mol) : 135.0

3, equal volume (90.2K) : 306.7

4. Surface tension (dyne/cm) : 26.6

5. Polarization (10-24cm3) : 13.76

Computational chemistry
1. Reference value for calculating hydrophobic parameters (XlogP) :2.1

2. Number of hydrogen bond donors :0

3. Number of hydrogen bond receptors :1

4. Number of rotatable bonds :4

5. Number of tautomers: None

6. Topological molecular polar surface area 17.1

7. Number of heavy atoms :8

8. Surface charge :0

9. Complexity :74.5

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 :1

14. Number of uncertain bond constitutive centers :0

15. Number of covalent bond units :1

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