β-cyclocitral
Structural formula
| Business number | 04T5 |
|---|---|
| Molecular formula | C10H16O |
| Molecular weight | 152.23 |
| label |
2,6,6-Trimethyl-1-cyclohexene-1-carboxaldehyde, 2,6,6-Trimethyl-1-cyclohexene-1-carboxaldehyde |
Numbering system
CAS number:432-25-7
MDL number:MFCD00079078
EINECS number:207-081-3
RTECS number:None
BRN number:2042086
PubChem number:24901823
Physical property data
1. Physical property data
1. Characteristics: cool, fruity and refreshing aroma.
2. Density (g/mL, 25/4℃): 0.956
3. Relative vapor density (g/mL, air =1): Not available
4. Melting point (ºC): 84
5. Boiling point (ºC, normal pressure): 97( 2kpa), 122ºC (3866pa)
6. Boiling point (ºC, 5.2kPa): Not available
7. Refractive index (n15D): 1.4971
8. Flash point (ºC): Not available
9. Specific rotation (º): Not available
10. Autoignition point or ignition temperature (ºC): Not available
11. Vapor pressure (kPa, 25ºC): Not available
12. Saturated vapor pressure (kPa, 60ºC): Not available
13. Heat of combustion (KJ/mol): Not available
14. Critical temperature (ºC): Not available
15. Critical pressure (KPa): Not available
16. Log value of oil-water (octanol/water) distribution coefficient: Not available
17. Explosion upper limit (%, V/V): Not available
18. Explosion lower limit (%, V/V): Not available
19.Solubility: Not available
Toxicological data
2. Toxicological data:
Acute toxicity: Not available.
Ecological data
3. Ecological data:
1. 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: 47.90
2. Molar volume (cm3/mol): 160.7
3. Isotonic specific volume (90.2K ): 386.2
4. Surface tension (dyne/cm): 33.3
5. Polarizability (10-24cm3): 18.99
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2.4
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: none
6. Topological molecule polar surface area 17.1
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 199
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. DetermineNumber of stereocenters of chemical bonds: 0
14. Number of stereocenters of uncertain chemical bonds: 0
15. Number of covalent bond units: 1
Properties and stability
1. Found in flue-cured tobacco leaves, burley tobacco leaves, and oriental tobacco leaves.
Storage method
None yet
Synthesis method
1. Mainly from the condensation, cyclization, hydrolysis and fractionation of citral and aniline to obtain α-cyclocitral and β-cyclocitral.
2. Tobacco: BU, 56; OR, 57; FC, 18, 40.
Purpose
Raw materials for the synthesis of turcone, safranal and other spices.