3-(4-t-Butylphenyl)-2-isobutyraldehyde 3-(4-t-Butylphenyl)-2-isobutyraldehyde

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:80-54-6

MDL number:MFCD00047655

EINECS number:201-289-8

RTECS number:MW4895000

BRN number:None

PubChem number:24890134

Physical property data

1. Properties: Colorless and transparent liquid 2. Density (g/mL, 20/4℃): 0.942-0.947

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

4. Melting point (ºC): Uncertain

5. Boiling point (ºC, 0.80kPa): 126-127

6. Boiling point (ºC, 0.133kPa): 96- 98

7. Refractive index: 1.504-1.507

8. Flash point (ºC): Uncertain

9. Specific rotation (º): Uncertain Determined

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

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

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: soluble in ethanol, oil, insoluble in water

Toxicological data

1. Acute toxicity Rat caliber LD50: 123700mg/kg;

2. Neurotoxicity Rabbit skin test: 500mg/24H;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 63.60

2. Molar volume (cm³/mol): 219.6

3. Isotonic specific volume (90.2K ): 517.7

4. Surface tension (dyne/cm): 30.8

5. Polarizability (10^-24cm³)：25.21

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.9

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 2

6. Topological molecular polaritySurface area 17.1

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 194

10 .The number of isotope atoms: 0

11. The number of determined atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 1

13. Determined number of stereocenters of chemical bonds: 0

14. Number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

It has the floral fragrance of lily of the valley, lily and rabbit ear.

Storage method

This product should be sealed and stored away from light.

Synthesis method

P-tert-butylbenzyl chloride is obtained by reacting tert-butylbenzene with formaldehyde and hydrochloric acid, which is then reacted with tropine to form p-tert-butylbenzaldehyde, which is further condensed with propionaldehyde to obtain pro-lilyaldehyde, and finally is selected Lily aldehyde is produced by hydrogenation.

Purpose

This product has a sweet lily fragrance, is less irritating to the skin, and is stable to alkali. It is widely used in lily, clove, magnolia, camellia, orchid, and oriental fragrance daily flavors. It is commonly used as a fragrance in soaps and detergents, and can also be used as a fragrance in floral cosmetics.