Crotonic acid a-Crotonic acid

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:107-93-7

MDL number:MFCD00002701

EINECS number:203-533-9

RTECS number:GQ2900000

BRN number:1719943

PubChem number:24856929

Physical property data

1. Properties: White monoclinic needle-shaped or prismatic crystals with a suffocating odor.

2. Density (g/mL, 25℃): 0.9604

3. Relative vapor density (g/mL, air=1): 2.97

4. Melting point (ºC): 71.6

5. Boiling point (ºC, normal pressure): 185

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index (_D²⁰): 1.4249

8. Flash point (ºC): 87

9. Specific rotation (ºC): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20ºC): Not determined

12. Saturated vapor pressure (kPa, 20ºC): 0.025

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

14. Critical temperature (ºC ): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): 15 (171℃)

18. Explosion lower limit (%, V/V): 2.2 (135℃)

19. Solubility: soluble in water, soluble in ethanol, ether, toluene, acetone, etc.

Toxicological data

1. Mutagenicity

Sister chromatid exchange test of human lymphocytes: 10mmol/L;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 22.20

2. Molar volume (cm³/mol): 82.8

3. Isotonic specific volume (90.2K ): 200.2

4. Surface tension (dyne/cm): 34.2

5. Polarizability (10-24cm3):8.80

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 0.7

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 37.3

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 73.6

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 Number: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with strong oxidants and strong alkali.

2. Exist in smoke.

3. It has strong irritation. Corrosive,

4. Low, LD50 (rat, oral) 1000mg/kg

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants and alkalis, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

2. Oxidize crotonaldehyde with oxygen or air preparation.

Purpose

1. Prepare methyl methacrylate, and then polymerize it to obtain polymethyl methacrylate, commonly known as organic glass. Salts (such as sodium salt) and esters are also made as monomers and copolymerized with monomers such as acrylates to prepare polymers of different forms and properties for use in coatings, adhesives, plastics and other industries.

2. Used to produce vitamin A, etc.