2-ethylhexanal 2-ethylhexanal

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:123-05-7

mdl number:mfcd00006987

einecs number:204-596-5

rtecs number:mn7525000

brn number:1700556

pubchem number:24894488

physical property data

1. properties: colorless liquid. it has a strong fragrance, and also has the fragrance of chrysanthemum and gardenia

2. boiling point: 77～78℃ (1.3kpa), 0.909～0.917, 1.433～1.439

3. boiling point (ºc): 160

4. relative density (20℃, 4℃): 0.8220

5. refractive index at room temperature (n²⁰): 1.4187

6. refractive index at room temperature (n²⁵): 1.4130³⁰

7. solubility parameter (j·cm^-3)^0.5: 17.577

8. van der waals area (cm²·mol^-1): 1.158×10¹⁰

9. van der waals volume (cm³·mol^-1 ): 90.180

10. gas phase standard combustion heat (enthalpy) (kj·mol^-1): -5135.2

11. gas phase standard claims heat ( enthalpy) (kj·mol^-1): -299.6

12. liquid phase standard heat of combustion (enthalpy) (kj·mol^-1) : -5086.2

13. liquid phase standard claimed heat (enthalpy) (kj·mol^-1): -348.5

14. liquid phase standard heat melting (j·mol^-1·k^-1): 267.8

toxicological data

1. skin/eye irritation: rabbit skin irritation test: 425mg has a slight irritating effect on the skin.

2. acute toxicity: rat oral ld50: 3078mg/kg

rat inhalation lclo: 4000ppm/4h

rabbit skin ld50: >20ml/ kg

rabbit intraperitoneal ld50: 500mg/kg

mouse oral ld50: 3550mg/kg

mouse intraperitoneal ld50: 1600mg/ kg

rabbit skin ld50: 5054ul/kg

guinea pig skin ld50: >16gm/kg

3. other multiple dose toxicity: rat oral tdlo ：25200mg/kg/3w-c

ecological data

none yet

molecular structure data

5. molecular property data:

1. molar refractive index: 39.25

2. molar volume (cm³/mol): 158.2

3. isotonic specific volume ( 90.2k): 356.6

4. surface tension (dyne/cm): 25.7

5. polarizability (10^-24cm ³): 15.56

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2.6

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 1

4. number of rotatable chemical bonds: 5

5. number of tautomers: 2

6. topological molecule polar surface area 17.1

7. number of heavy atoms: 9

8. surface charge: 0

9. complexity: 69

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 1

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

1. properties: it is a cyclic acetal of aliphatic aldehydes. colorless liquid. it has a strong fragrance, and also has the fragrance of chrysanthemum and gardenia.

storage method

none yet

synthesis method

2. preparation method: generated by azeotropic dehydration of 2-ethylhexanal and ethylene glycol in the presence of acidic catalyst.

purpose

3. usage: mainly used in daily fragrances such as soaps and synthetic detergents.