Structural formula
Business number | 02KJ |
---|---|
Molecular formula | C10H10O |
Molecular weight | 146.19 |
label |
2-Methyl-3-phenyl-2-propenal, 2-Methyl-3-phenyl-2-propenal |
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 (n20D) : 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.