Isovaleramide
Structural formula
| Business number | 05KV |
|---|---|
| Molecular formula | C5H11NO |
| Molecular weight | 101.15 |
| label |
3-Methyl-1-butanamide, β-Methylbutanamide, 3-Methylbutyramide, β-Methylbutyramide, Isovaleric amide |
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
