Structural formula
| Business number | 03VF |
|---|---|
| Molecular formula | C6H8O |
| Molecular weight | 96.13 |
| label |
(2E,4E)-2,4-hexadienal, Sorbic aldehyde, (2E,4E)-2,4-Hexadiinal, (E,E)-2,4-Hexadiinal |
Numbering system
CAS number:142-83-6
MDL number:MFCD00007004
EINECS number:205-564-3
RTECS number:WG1925000
BRN number:1698401
PubChem number:24901700
Physical property data
1. Properties: yellow liquid
2. Density (g/mL, 20/4℃): 0.895
3. Boiling point (ºC, normal pressure): 171- 173
4. Boiling point (2666pa, ºC): 69
5. Refractive index (n20D ): 1.541
6. Flash point (ºC): 67
Toxicological data
1. Acute toxicity: Rat oral LD50: 300 mg/kg;
Rabbit transdermal LD50: 270 uL/kg.
2. Inhalation toxicity: rat LCLo: 2000 ppm/4H;
Ecological data
Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
1. Molar refractive index: 30.14
2. Molar volume (cm3/mol): 112.1
3. Isotonic specific volume (90.2K ): 254.1
4. Surface tension (dyne/cm): 26.4
5. Polarizability (10-24cm3): 11.95
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 1.2
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: 7
8. Surface charge: 0
9. Complexity: 90.4
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: 2
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
1. Stable under normal temperature and pressure.
2. Found in flue-cured tobacco leaves.
Storage method
Storage temperature 4ºC
Synthesis method
1. Tobacco: FC, 40.
Purpose
None
