Phenylacetaldehyde Dimethyl Acetal Phenylacetaldehyde Dimethyl Acetal

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:101-48-4

MDL number:MFCD00008487

EINECS number:202-945-6

RTECS number:AB3040000

BRN number:879360

PubChem number:24887234

Physical property data

1. Properties: colorless liquid. Sweet aroma of roses and hyacinths.

2. Density (g/mL, 20℃): 1.0050

3. Boiling point (ºC, normal pressure): 194.4

4. Boiling point (ºC , kpa): 101-102

5. Refractive index (n/20D): 1.4950

6. Flash point (ºC): 88

7. Solubility: Soluble in oily spices, almost insoluble in water.

8. Melting point (ºC): 33.5

9. Relative density (20℃, 4℃): 1.0272

10. Refractive index at room temperature (n²⁰): 1.5255

Toxicological data

Acute toxicity: rat oral LD50: 3500μL/kg; rabbit skin contact LD50: >2mL/kg

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 48.51

2. Molar volume (cm³/mol): 168.3

3. Isotonic specific volume (90.2K ): 400.1

4. Surface tension (dyne/cm): 31.9

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 19.23

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 18.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 104

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. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidizing agents.

Colorless liquid. It has a strong grassy and sweet aroma. More stable than phenylacetaldehyde. Soluble in ethanol, most non-volatile oils and propylene glycol, insoluble in water, glycerin and mineral oil.
The natural product is found in cocoa beans.

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

Synthesized from phenylacetaldehyde and methanol under the catalysis of acid or cation exchange resin.

Purpose

It is suitable for floral flavors such as rose, lilac, hyacinth and jasmine, as well as edible flavors such as plums and apricots.