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.