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.