p-Isopropylbenzaldehyde p-Isopropylbenzaldehyde

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:122-03-2

MDL number:MFCD00006953

EINECS number:204-516-9

RTECS number:CU7000000

BRN number:636547

PubChem number:24901004

Physical property data

1. Properties: colorless to light yellow liquid with a spiky, unpleasant smell of tea oil and grass.

2. Density (g/mL, 25/4℃): 0.98

3. Refractive index (nD20): 1.5301

4. Flash point (℃): 93

5. Boiling point (ºC): 235~236

6. Solubility: insoluble in water, soluble in ethanol, In organic solvents such as acetone, chloroform, and benzene.

7. Relative density (20℃, 4℃): 0.9755

8. Refractive index at room temperature (n²⁵): 1.5289

Toxicological data

1. Acute toxicity: Rat oral LD50: 1390mg/kg

Mouse oral LC50: 2400mg/kg

Rabbit skin LD50: 2800mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 47.19

2. Molar volume (cm³/mol): 151.1

3. Isotonic specific volume (90.2K): 367.3

4. Surface tension (dyne/cm): 34.8

5. Dielectric constant:

6. Dipole moment (10^-24 cm³):

7. Polarizability: 18.70

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 4

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 121

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: 0

14.The number of uncertain chemical bond stereocenters: 0

15. The number of covalent bond units: 1

Properties and stability

1. Found in burley tobacco leaves.

2. Naturally found in essential oils such as tea oil and eucalyptus oil.

Storage method

Aluminum drum or glass bottle airtight packaging. Store in a cool, dark place.

Synthesis method

1. Tobacco: BU, 56; using cumene as raw material, first perform chloromethylation reaction to generate cuminyl chloride, and then proceed to Sommelet reaction.

Purpose

1. Mainly used as a top fragrance, and a small amount of it is used in daily flavors of acacia, violet, cypress, lilac, lily of the valley and other fragrances.