α-Methylcinnamaldehyde α-Methyl-zimtaldehyd

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:101-39-3

MDL number:MFCD00006976

EINECS number:202-938-8

RTECS number:GD6600000

BRN number:507514

PubChem number:24847080

Physical property data

1. Properties: yellow oily liquid.

2. Density (g/mL, 20℃): 1.0538

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

4. Melting point (ºC): -8.15

5. Boiling point (ºC, normal pressure): 150 (13.3kpa), 251.6ºC

6. Boiling point (ºC, 14mmHg) : 138-140

7. Refractive index _(n²⁰_D) : 1.5988

8. Flash point (ºC): 79

9. Specific rotation (º): Undetermined

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

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11. Vapor pressure (mmHg, 148-149ºC): 27

12. Saturated vapor pressure (kPa, 25ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. The logarithmic value of the oil-water (octanol/water) distribution coefficient: Undetermined

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

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

19. Solubility: Insoluble in water, soluble in organic solvents such as ethanol.

Toxicological data

1. Skin/eye irritation: Standard Dresser test: guinea pig skin contact, 5%/2WREACTION SEVERITY, slight reaction; 2. Acute toxicity: rat oral LD50: 2050mg/kg; ​​ Rabbit skin contact LD50: >5mg/ kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 46.80

2. Molar volume (cm³/mol): 144.0

3. Isotonic specific volume (90.2K ): 355.0

4. Surface tension (dyne/cm): 36.9

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.55

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. ��Number of rotational chemical bonds: 2

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 17.1

7. Number of heavy atoms: 11

8, Surface charge: 0

9, Complexity: 152

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: 1

14. Number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with air and strong oxidants.

2. Exist in mainstream smoke.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. Reaction of butyraldehyde and benzaldehyde.

Purpose

Widely used in various types of daily chemical fragrances, blending jasmine, lily of the valley, lilac, etc. The commonly used dosage in soap fragrances is 2~10%, and can reach 30~35% under special circumstances. Substituting or partially replacing methylhexylcinnamaldehyde in low-grade soap detergent fragrances can obtain a more sudden fragrance.