2,6-Dimethyl-5-heptenal 2,6-Dimethyl-5-heptenal
Structural formula
| Business number | 02U0 |
|---|---|
| Molecular formula | C9H16O |
| Molecular weight | 140.22 |
| label |
Melaldehyde, Melonal |
Numbering system
CAS number:106-72-9
MDL number:MFCD00006981
EINECS number:203-427-2
RTECS number:MJ8797000
BRN number:1745855
PubChem ID:None
Physical property data
1. Properties: light yellow to yellow oily liquid with a strong fresh melon-like fragrance.
2. Density (g/mL, 25℃): 0.853
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): Undetermined
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, 100mmHg): 116-124
p>
7. Refractive index (n20D): 1.4492
8. Flash point (ºC ): 62
9. Specific rotation (ºC): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11 . Vapor pressure (mmHg, ºC): Undetermined
12. Saturation vapor pressure (kPa, ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Oil and water (octanol/water) Log value of distribution coefficient: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/V): Undetermined
19. Solubility: Soluble in ethanol, propylene glycol and non-volatile oils, insoluble in glycerin and water.
Toxicological data
1. Acute toxicity: rat oral LD50: >5mg/kg; rabbit skin contact LD50: >5mg/kg;
2. Other multiple dose toxicity: rat oral TDLo: 15680mg/kg/14W-C;
Ecological data
This substance is slightly hazardous to water.
Molecular structure data
1. Molar refractive index: 43.79
2. Molar volume (cm3/mol): 168.2
3. Isotonic specific volume (90.2K ): 379.8
4. Surface tension (dyne/cm): 26.0
5. Polarizability (10-24cm3): 17.35
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2.5
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 molecule polar surface area 17.1
7. Number of heavy atoms: 10
8. Surface charge: 0
9. Complexity: 121
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain atomic stereocenterNumber of stereocenters: 1
13. Determined number of stereocenters of chemical bonds: 0
14. Uncertain number of stereocenters of chemical bonds: 0
15. Total Number of price key units: 1
Properties and stability
1. Avoid contact with strong oxidants.
2. Exist in mainstream smoke.
Storage method
Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container sealed and strictly prohibited from contact with air. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.
Synthesis method
1. It is formed by the condensation of isobutyraldehyde and β-methylcrotonaldehyde and then partial hydrogenation.
2. Reaction of 3,7-dimethyl-2,6-diheptenal and hydrogen peroxide.
Purpose
Used as daily and edible flavor.