2-Ethylhexanal 2-Ethylhexanal
Structural formula
| Business number | 03G1 |
|---|---|
| Molecular formula | C8H16O |
| Molecular weight | 128.21 |
| label |
2-Ethylhexanal, 2-Ethylhexylaldehyde, butyl ethyl acetaldehyde, 2-Ethylcapronaldehyde, CH3(CH2)3CH(C2H5)CHO, aliphatic compounds |
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.