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.