Diethyl sec-butylmalonate Diethyl sec-butylmalonate
Structural formula
| Business number | 01TK |
|---|---|
| Molecular formula | C11H20O4 |
| Molecular weight | 216.27 |
| label |
2-Sec-butylmalonate diethyl ester, 2-sec-butyl-malonic acid diethyl ester, sec-Butylmalonic Acid Diethyl Ester |
Numbering system
CAS number:83-27-2
MDL number:MFCD00015194
EINECS number:201-463-3
RTECS number:None
BRN number:1709561
PubChem ID:None
Physical property data
1. Properties: colorless liquid
2. Density (g/mL, 25/4℃): Uncertain
3. Relative vapor density (g/mL, Air=1): Uncertain
4. Melting point (ºC): Uncertain
5. Boiling point (ºC, normal pressure): 110℃ (2.4kPa).
6. Boiling point (ºC, 5.2kPa): Uncertain
7. Refractive index: Uncertain
8. Flash point (ºC): Uncertain
9. Specific rotation (º): Uncertain
10. Autoignition point or ignition temperature (ºC): Uncertain
11. Vapor pressure (kPa, 25ºC): Uncertain
12. Saturated vapor pressure (kPa, 60ºC): Uncertain
13. Heat of combustion (KJ/mol): Uncertain
14. Critical temperature (ºC): Uncertain
15. Critical pressure (KPa): Uncertain
16. Oil-water (octanol/water) partition coefficient Log value: Uncertain
17. Explosion upper limit (%, V/V): Uncertain
18. Explosion lower limit (%, V/V): Uncertain
19. Solubility: Uncertain.
Toxicological data
None
Ecological data
None
Molecular structure data
1. Molar refractive index: 56.47
2. Molar volume (cm3/mol): 217.8
3. Isotonic specific volume (90.2K ): 514.0
4. Surface tension (dyne/cm): 31.0
5. Polarizability (10-24cm3): 22.38
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2.8
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 4
4. Number of rotatable chemical bonds: 8
5. Number of tautomers: none
6. Topological molecule polar surface area 52.6
7. Number of heavy atoms: 15
8. Surface charge: 0
9. Complexity: 195
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters:1
13. Determine the number of stereocenters of chemical bonds: 0
14. Uncertain number of stereocenters of chemical bonds: 0
15. Number of covalent bond units :1
Properties and stability
None
Storage method
Should be sealed, dry and protected from light.
Synthesis method
Derived from the reaction of diethyl malonate and 2-bromobutane. The reaction was carried out in the presence of sodium ethoxide, the reaction was exothermic, and the reaction was stirred and refluxed for 48 h. The finished product is obtained through vacuum distillation with a yield of 83-84%.
Purpose
Organic synthesis intermediates.