Structural formula
| Business number | 05LA |
|---|---|
| Molecular formula | C7H12O3 |
| Molecular weight | 144.17 |
| label |
3-Oxobutansαure-1-methylethylester, ACIP |
Numbering system
CAS number:542-08-5
MDL number:MFCD00043933
EINECS number:208-798-4
RTECS number:None
BRN number:1757046
PubChem ID:None
Physical property data
1. Characteristics: Undetermined
2. Density (g/ cm3, 25/4℃): 0.989
3. Relative density (20℃, 4℃): 0.9939
4. Melting point (ºC): -27.3
5. Boiling point (ºC, normal pressure): 186
6. Refractive index at room temperature (n20): 1.4173
7. Refractive index: 1.418
8. Flash point (ºC): 73
9. Refractive index at room temperature (n25): 1.4153
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa, 25ºC): Undetermined
12. Saturation vapor pressure (kPa, 55.1ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Oil and water (octanol/ Log value of the distribution coefficient (water): Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
None
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: 36.24
2. Molar volume (cm3/mol): 145.0
3. Isotonic specific volume (90.2K ): 337.8
4. Surface tension (dyne/cm): 29.4
5. Polarizability (10-24cm3): 14.36
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 0.8
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 4
5. Number of tautomers: 5
6. Topological molecule polar surface area 43.4
7. Number of heavy atoms: 10
8. Surface charge: 0
9. Complexity: 138
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. Uncertain chemical bond establishment�Number of centers: 0
15. Number of covalent bond units: 1
Properties and stability
Use and store according to specifications, no decomposition will occur, and avoid contact with oxides
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
Purpose
None
