n-butyl octanoate

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:589-75-3

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Physical property data

1. Boiling point (ºC, normal pressure): 245°C0.1 mm Hg (lit.)

2. Density: 0.86g/mL at 25 °C(lit.

3. Flash point (ºC): 124ºC

4. Melting point (ºC): -42.9

5. Relative density (20℃, 4℃): 0.8628

6. Relative density (25℃, 4℃): 0.8584

7. Refractive index at room temperature (n²⁵): 1.4232

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 59.41

2. Molar volume (cm³/mol): 230.0

3. Isotonic specific volume (90.2K): 534.3

4. Surface tension (dyne/cm): 29.0

5. Polarizability (10^-24cm³): 23.55

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 10

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 132

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

Storage conditions:

-20ºC

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com