α-Hexylcinnamaldehyde α-Hexylcinnamaldehyde

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:101-86-0

MDL number:MFCD00006989

EINECS number:202-983-3

RTECS number:GD6560000

BRN number:None

PubChem number:24901162

Physical property data

1. Properties: light yellow liquid

2. Density (g/mL, 20℃): 0.95

3. Relative vapor density (g/mL, air=1 ): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 305

6. Boiling point (ºC , 15 mm Hg): 174-176

7. Refractive index: 1.55

8. Flash point (ºC): >93

9. Specific optical rotation Degree (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 20ºC): Undetermined

12. Saturated vapor pressure (kPa, 20ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC) : Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Dissolved in Ethanol (1 ml dissolved in 1 ml 90% ethanol), most non-volatile oils and mineral oils, insoluble in glycerol, propylene glycol and water.

Toxicological data

1. Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24HREACTION SEVERITY, moderate reaction; Standard Dresser test: rabbit skin contact, 100mg/24HREACTION SEVERITY, strong reaction; Standard Dresser test: Guinea pig skin contact, 100mg/24HREACTION SEVERITY, strong reaction; 2. Acute toxicity: rat oral LD50: 3100mg/kg; mouse oral LD50: 2300mg/kg;

Ecological data

None yet

Molecular structure data

1�� Molar refractive index: 69.96

2, Molar volume (cm³/mol): 226.5

3, Isotonic specific volume (90.2K): 554.0

4. Surface tension (dyne/cm): 35.7

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 27.73

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 4.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 7

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 17.1

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 212

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 Number: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

1. The modified oil is obtained from the gasoline obtained by petroleum fractionation through a contact reforming device. It is refined after desulfurization and fractionation to remove benzene and other aromatic hydrocarbons. It is derived from the condensation of benzaldehyde and n-octyl aldehyde in the presence of a base.

2.Prepared from the condensation of benzaldehyde and n-octyl aldehyde in the presence of alkali.

Purpose

1. Used as food spices, soaps and detergents.

2.Used to prepare honey, fruit-based food flavors and mixed spices. The dosage used in candies is 6.5mg/kg; in cold drinks, it is 2.6mg/kg; 2.4mg/kg in baked goods; 0.8mg/kg in soft drinks >;0.05mg/kg in pudding category.