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: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.

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