2-methyl-1-butene-3-yne 2-methyl-1-buten-3-yen
structural formula
| business number | 01nl |
|---|---|
| molecular formula | c5h6 |
| molecular weight | 66.10 |
| label |
isopropenyl acetylene, 2-methyl-3-yne-1-butene, 2-methyl-1-butenyne, 2-methylbutenyne, isopropenylacetylene, h2c=c(ch3)c≡ch |
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.
