2-methyl-1-butene-3-yne 2-methyl-1-buten-3-yen

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:78-80-8

mdl number:mfcd00008599

einecs number:201-144-9

rtecs number:en0960000

brn number:969175

pubchem number:24896828

physical property data

1. properties: colorless liquid, tear-inducing

2. density (g/ml, 25/4℃): 0.69

3. relative vapor density (g /ml, air=1): 2.3

4. melting point (ºc): -113℃

5. boiling point (ºc, normal pressure): 33～34℃

6. liquid phase standard hot melt (j·mol^-1·k^-1): 153.3

7. refractive index: uncertain

8. flash point (ºc): -7℃/open cup

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 determine

13. heat of combustion (kj/mol): uncertain

14. critical temperature (ºc): uncertain

15. critical pressure (kpa ): uncertain

16. log value of oil-water (octanol/water) partition coefficient: uncertain

17. explosion upper limit (%, v/v): uncertain

18. lower explosion limit (%, v/v): uncertain

19. solubility: slightly soluble in water, miscible in acetone, ethanol, benzene, tetrachloride carbon.

toxicological data

1. acute toxicity

rat caliber ld50: 639mg/kg; mouse inhalation lc50: 12600mg/m3;

mouse caliber ld50: 350mg/kg; mouse abdominal ld50:>500mg/kg;

2. neurotoxicity

rabbit skin test: 500mg/24h;

ecological data

none yet

molecular structure data

1. molar refractive index: 22.60

2. molar volume (cm³/mol): 89.7

3. isotonic specific volume (90.2k ): 195.2

4. surface tension (dyne/cm): 22.4

5. dielectric constant (f/m): 2.63

6. polarizability (10^-24cm³): 8.96

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 1.9

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 0

4. number of rotatable chemical bonds: 1

5. number of tautomers: none

6. topological molecule polar surface area 0

7. number of heavy atoms: 5

8. surface charge: 0

9. complexity: 79.5

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. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none yet

storage method

this product should be sealed and stored in a cool, dark place.

synthesis method

none yet

purpose

used as chemical intermediates, special fuels, and organic synthesis intermediates.