3-Methyl-2-butenal 3-Methyl-2-butenal

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:107-86-8

MDL number:MFCD00010291

EINECS number:203-527-6

RTECS number:None

BRN number:1734740

PubChem number:24901828

Physical property data

1. Properties: colorless flammable liquid.

2. Density (g/mL, 25℃): 0.872

3. Relative density (20℃, 4℃): 0.8722

4. Melting point (ºC): -20

5. Boiling point (ºC, normal pressure): 134

6. Refractive index at room temperature (n²⁰): 1.4550

7. Refractive index _(n²⁰_D): 1.455

8. Flash point ( ºC): 33

9. Specific optical rotation (ºC): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 20ºC): 7

12. Saturation vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/water) Log value of distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: Rat oral LD5O: 690mg/kg

Rabbit skin LD5O: 3400mg/kg

Rat inhalation LC5O: 3700mg/m3/4H

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 25.30

2. Molar volume (cm³/mol): 101.8

3. Isotonic specific volume (90.2K ): 223.3

4. Surface tension (dyne/cm): 23.1

5. Polarizability (10-24cm3): 10.02

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 17.1

7.Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 68

10. Number of isotope atoms: 0

11. Determine the atomic stereocenter Quantity: 0

12. Uncertain number of stereocenters of atoms: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain chemical bonds Number of stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxides, air, and heat.

2. Exist in mainstream smoke.

3. The liquid is more irritating than isovaleraldehyde, is prone to auto-oxidation, and has an anesthetic effect at high concentrations.

4. It is irritating and irritates mucous membranes.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. Keep container tightly sealed. should be kept away from oxidizer, do not store together. 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

1. Prepared from isoamyl alcohol.

Purpose

Pharmaceutical intermediates. It is also used to prepare flavors for daily necessities and food.