3-Cyclohexene-1-carboxaldehyde 3-Cyclohexene-1-carboxaldehyde

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:100-50-5

MDL number:MFCD00001572

EINECS number:202-858-3

RTECS number:GW2800000

BRN number:774001

PubChem number:24899945

Physical property data

1. Properties: colorless liquid with a pleasant smell.

2. Density (g/mL, 20℃): 0.9692

3. Relative vapor density (g/mL, air=1): 3.8

4. Melting point (ºC): 1.0

5. Boiling point (ºC, normal pressure): 163-164

6. Boiling point (ºC, 2.4KPa): Undetermined

7. Refractive index _(n²⁰_D): 1.4745

8. Flash point (ºC) :57

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated 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) distribution Log value of coefficient: Undetermined

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

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

19. Solubility: soluble in water, soluble in alcohol and benzene

Toxicological data

1. Skin/eye irritation: Start irritation test: rabbit skin contact, 10mg/24HREACTION SEVERITY, slight reaction; 2. Acute toxicity: Rat oral LD50: 2460μL/kg; Rat inhalation LC50: 2000ppm/4H; Rabbit skin Contact LD50: 1300μL/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 33.88

2. Molar volume (cm³/mol): 106.3

3. Isotonic specific volume (90.2K ): 266.4

4. Surface tension (dyne/cm): 39.4

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 13.43

�Calculate 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: 2

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 105

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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

1. Avoid contact with oxidants and air.

2. Exist in mainstream smoke.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants and air, and avoid mixed storage. Keep sealed. 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

None yet

Purpose

Organic synthesis intermediates.