Structural formula
| Business number | 02AL |
|---|---|
| Molecular formula | C5H10O |
| Molecular weight | 86.13 |
| label |
2-formylbutane, a-Methylbutyraldehyde, 2-Methylbutanal, 2-Formylbutane |
Numbering system
CAS number:96-17-3
MDL number:MFCD00006984
EINECS number:202-485-6
RTECS number:ES3400000
BRN number:1633540
PubChem number:24896832
Physical property data
1. Properties: colorless to light yellow liquid.
2. Density (g/mL, 20?): 0.804
3. Relative density (20?, 4?): 0.8029
4. Relative Density (25?, 4?): 0.7980
5. Boiling point (ºC, normal pressure): 92 ~93
6. Refractive index at room temperature (n20): 1.3896
7. Refractive index (n20D): 1.3869
8. Flash point (ºC): 4
9. Refractive index at room temperature (n25): 1.3871
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg, ºC): Undetermined
12. Saturated vapor pressure (kPa, ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
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16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined
17. The upper limit of explosion (%, V/V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Slightly soluble in water, soluble in ethanol, ether, acetone and propylene glycol.
Toxicological data
1. Skin/eye irritation
Open irritation test: rabbit, skin contact: 500mg, severity of reaction: mild.
Standard Draize test: Rabbit, eye contact: 500mg/24H, severity of reaction: severe.
Standard Draize test: Rabbit, eye contact: 500mg/24H, severity of reaction: mild.
Standard Draize test: guinea pig, skin contact: 100%/24H, severity of reaction: moderate.
2. Acute toxicity: Rat oral LD50: 6400mg/kg; Rat inhalation LC50: 14000ppm/4H; Rabbit skin contact LD50: 5730?L/kg; Guinea pig skin contact LD50: >20mg /kg;
Ecological data
This substance is slightly hazardous to water.
Molecular structure data
1. Molar refractive index: 25.35
2. Molar volume (cm3/mol): 108.7
3. Isotonic specific volume (90.2K ): 237.3
4??? Surface tension (dyne/cm): 22.6
5. Polarizability (10-24cm3): 10.05
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 1.1
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: 2
6. Topological molecule polar surface area 17.1
7. Number of heavy atoms: 6
8. Surface charge: 0
9. Complexity: 41.2
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 2
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. Avoid contact with strong oxidants and air.
2. Exist in flue-cured tobacco leaves and smoke.
3. Naturally found in cheese, fish, and onions.
Storage method
Store in a cool, ventilated warehouse. Keep away from fire, heat sources, anti-static and anti-explosion. The package is sealed and must not come into contact with air. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.
Synthesis method
1. It is obtained by oxidation of sec-butylmethanol separated from fusel oil. Derived from the reduction of methylbutyric acid.
2. Tobacco: FC, 40.
Purpose
1. Used as food spices.
2. Used for baked goods, frozen dairy products, and pudding.
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