Isopentyl isobutyrate CAS2050-01-3

Details:

Density 0.856g /mL at 25 °C(lit.)
Boiling point 169-171 °C(lit.)
Melting point -70ºC
Molecular formula C9H18O2
Molecular weight 158.23800
Flash point 129 °F
Accurate mass 158.13100
PSA 26.30000
LogP 2.23170
Appearance Properties Colorless liquid with a fruity odor
Vapor pressure 1.89mmHg at 25°C
Refractive index n20/D 1.406(lit.)
Stable. Combustible. Incompatible with strong oxidizing agents, strong reducing agents. Stable. Combustible. Incompatible with strong oxidizing agents, strong reducing agents.
Molecular structure
1. Molar refractive index: 45.43

2, molar volume (cm3/mol) : 181.3

3. Isotropic volume (90.2K) : 409.7

4. Surface tension (dyne/cm) : 26

5. Dielectric constant: unavailable

6, polarization (10-24cm3) : 18.01

7. Single isotope mass: 158.13068Da

8. Nominal quality: 158Da

9. Average quality: 158.238Da

Computational chemistry
1. Reference value of hydrophobic parameter calculation (XlogP) : 2.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond receptors: 2

4. Number of rotatable bonds: 5

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA) : 26.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 117

10. Number of isotope atoms: 0

11. Determine the number of atomic constitutive centers: 0

12. Number of uncertain atomic constitutive centers: 0

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

14. Number of uncertain chemical bond structure centers: 0

15. Number of covalent bond units: 1

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