Structural formula
| Business number | 05T8 |
|---|---|
| Molecular formula | C7H16 |
| Molecular weight | 100.20 |
| label |
2-ethyl-3-methylbutane, 2,3 Dimethylpentane, 2,3-Dimethyl-pentan, 2,2,3-Trimethylbutane, spectrum analysis |
Numbering system
CAS number:565-59-3
MDL number:MFCD00009337
EINECS number:209-280-0
RTECS number:SA0428000
BRN number:1718734
PubChem number:24865708
Physical property data
1. Properties: colorless liquid[1]
2. Melting point (℃): -135[2]
3. Boiling point (℃): 89.8[3]
4. Relative density (water=1): 0.695[4]
5. Relative vapor density (air=1): 3.45[5]
6. Saturated vapor pressure (kPa): 16.2 (37.7℃)[6]
7. Heat of combustion (kJ/mol): -4802.4[7]
8. Octanol/ Water partition coefficient: 3.63[8]
9. Flash point (℃): -6.67[9]
10 .Ignition temperature (℃): 335[10]
11. Explosion upper limit (%): 7.0[11]
12. Lower explosion limit (%): 1.0[12]
13. Solubility: insoluble in water, soluble in ethanol, ether, and benzene. [13]
14. Critical density (g·cm-3): 0.255
15. Critical volume (cm 3·mol-1): 393
16. Critical compression factor: 0.256
17. Eccentricity factor: 0.292
18. Solubility parameter (J·cm-3)0.5: 14.840
19. van der Waals area (cm 2·mol-1): 1.097×1010
20.van der Waals volume (cm 3·mol-1): 78.470
21. Gas phase standard combustion heat (enthalpy) (kJ·mol-1): -4842.81
22. Gas phase standard claimed heat (enthalpy) (kJ·mol-1): -198.41
23. Gas phase standard entropy (J· mol-1·K-1): 414.68
24. Gas phase standard formation free energy (kJ·mol-1): 1.5
25. Gas phase standard hot melt (J·mol-1·K-1): 160.83
26. Liquid phase standard combustion heat (enthalpy) (kJ·mol-1): -4808.55
27. Liquid phase standard claimed heat (enthalpy) (kJ·mol-1): -232.67
28. Liquid phase standard entropy (J·mol-1·K-1) : 297.1
29. Liquid phase standard formation free energy (kJ·mol-1): 2.2
30. Liquid phase standard hot melt (J· mol-1·K-1): 218.28
Toxicological data
1. Acute toxicity No data available
2. Irritation No data available
Ecological data
1. Ecotoxicity No data available
2. Biodegradability No data available
3 .Non-biodegradability No information available
4. Other harmful effects[14] This substance is harmful to the environment, and special attention should be paid to the pollution of surface water, soil, atmosphere and drinking water.
Molecular structure data
1. Molar refractive index: 34.39
2. Molar volume (cm3/mol): 144.8
3. Isotonic specific volume (90.2K ): 305.4
4. Surface tension (dyne/cm): 19.7
5. Polarizability (10-24cm3): 13.63
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 3.4
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 0
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: none
6. Topological molecule polar surface area 0
7. Number of heavy atoms: 7
8. Surface charge: 0
9. Complexity: 37.3
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 chemical bond stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
1. Stability[15] Stable
2. Incompatible substances[16] Strong oxidants, strong acids, strong bases, halogens
3. Polymerization hazards[17] No polymerization
Storage method
Storage Precautions[18] Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C. Keep container tightly sealed. They should be stored separately from oxidants, acids, and halogens, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.
Synthesis method
None yet
Purpose
1. Used as standard material for chromatographic analysis and in organic synthesis. [19]
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