Octyl Butyrate Octyl Butyrate

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:110-39-4

MDL number:MFCD00048939

EINECS number:203-762-4

RTECS number:None

BRN number:None

PubChem number:24901186

Physical property data

1. Properties: colorless oily liquid

2. Density (g/mL, 25℃): 0.862

3. Relative density (20℃, 4℃): 0.8634

4. Melting point (ºC): -55.6

5. Boiling point (ºC, normal pressure): 224.1

6. Relative density (25℃, 4℃): 0.8593

7. Refractive index: 1.425

8. Flash point (ºC): 103

9. Refractive index at room temperature (n²⁰): 1.4252

10. Refractive index at room temperature (n²⁵): 1.4229

11. Vapor pressure (mmHg, 25ºC) : Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14 . Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19 . Solubility: miscible with ethanol, insoluble in water.

Toxicological data

None yet

Ecological data

This substance is slightly harmful to water bodies.

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. Hydrophobic parameter calculation reference value (XlogP): 4.2

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:

6. Topological molecular polar surface area (TPSA): 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. The number of uncertain stereocenters of atoms: 0

13. The number of determined stereocenters of chemical bonds: 0

14. Uncertain chemical bonds Number of stereocenters: 0

15, Number of covalent bond units: 1

Properties and stability

It does not decompose under normal temperature and pressure. Avoid contact with oxidants.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None yet

Purpose

Used as solvent, organic synthesis.