β-cyclocitral

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: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 _(n¹⁵_D): 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.

Resource:allhdi.com