Isovaleramide

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:541-46-8

MDL number:MFCD00014807

EINECS number:208-781-1

RTECS number:EJ3650000

BRN number:1740789

PubChem ID:None

Physical property data

1. Characteristics: Undetermined

2. Density (g/ cm³, 25/4℃): 0.965

3. Relative steam Density (g/cm³, air=1): Undetermined

4. Melting point (ºC): 137

5. Boiling point (ºC, normal Pressure): 226

6. Boiling point (ºC, 8kPa): Undetermined

7. Refractive index: n 20/D 1.395(lit.)

8. Flash point (ºC): 232

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

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

12. Saturated vapor pressure (kPa ,55.1ºC): 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. Lower explosion limit (%, V/V): Undetermined

19. Solubility: soluble in water, ethanol, ether, easily soluble in petroleum ether.

Toxicological data

Acute toxicity: Mouse intraperitoneal LD: >400mg/kg, no details except lethal dose;

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 28.73

2. Molar volume (cm³/mol): 112.2

3. Isotonic specific volume (90.2K ): 262.5

4. Surface tension (dyne/cm): 29.9

5. Polarizability (10^-24cm³): 11.39

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 43.1

7. Heavy atoms Number: 7

8. Surface charge: 0

9. Complexity: 68.5

10. Number of isotope atoms: 0

11. Determine the number of stereocenters of atoms: 0

12. Determine the number of stereocenters of atoms: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Use and store according to specifications. It will not decompose and avoid contact with oxides.

2. Exist in smoke.

Storage method

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None yet

Purpose

None yet