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| CAS No.: | 97-96-1 |
|---|---|
| Name: | 2-ETHYLBUTYRALDEHYDE |
| Molecular Structure: | |
|
|
|
| Formula: | C6H12O |
| Molecular Weight: | 100.161 |
| Synonyms: | Butyraldehyde,2-ethyl- (6CI,7CI,8CI);Butyraldehyde, a-ethyl- (4CI);2-Ethylbutanal;2-Ethylbutyraldehyde;2-Ethylbutyric aldehyde;3-Formylpentane;Diethylacetaldehyde;NSC 6757;a-Ethylbutanal;a-Ethylbutyraldehyde; |
| EINECS: | 202-623-5 |
| Density: | 0.799 g/cm3 |
| Melting Point: | -89oC |
| Boiling Point: | 118.1 °C at 760 mmHg |
| Flash Point: | 21.1 °C |
| Solubility: | Insoluble in water, miscible in alcohol and ether |
| Appearance: | clear colorless liquid with cocoa and chocolate aroma |
| Hazard Symbols: |
 F,  Xi
|
| Risk Codes: | 11-36/37/38 |
| Safety: | 16-26-36 |
| PSA: | 17.07000 |
| LogP: | 1.62150 |
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1,1-diacetoxy-2-ethyl-butane
- 97-96-1
2-Ethylbutyraldehyde
| Conditions | Yield |
|---|---|
| With 2,6-dicarboxypyridinium chlorochromate In acetonitrile at 20℃; for 0.25h; | 96% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In dichloromethane for 1h; Heating; | A 93% B n/a |
- 143399-67-1
N-(4-Chlorobenzylidene)-2-ethyl-1-butenylamine
A
- 97-96-1
2-Ethylbutyraldehyde
B
- 104-88-1
4-chlorobenzaldehyde
| Conditions | Yield |
|---|---|
| With hydrogenchloride In dichloromethane for 1h; Heating; | A 87% B n/a |
| Conditions | Yield |
|---|---|
| With phosphoric acid at 100℃; for 3h; | 78% |
- 201230-82-2
carbon monoxide
- 109-68-2
2-pentene
A
- 97-96-1
2-Ethylbutyraldehyde
B
- 123-15-9
2-methylvaleraldehyde
C
- 66-25-1
hexanal
| Conditions | Yield |
|---|---|
| With hydrogen In methoxybenzene at 120℃; under 37503 Torr; for 6h; Product distribution; Further Variations:; Reagents; Pressures; Temperatures; | A n/a B n/a C 20% |
- 64468-90-2
5,5-diethyl-3-nitroso-oxazolidin-2-one
- 97-96-1
2-Ethylbutyraldehyde
| Conditions | Yield |
|---|---|
| With potassium hydroxide |
- 63883-69-2
(E)-2-ethyl-2-butenal
- 97-96-1
2-Ethylbutyraldehyde
| Conditions | Yield |
|---|---|
| With ethanol; palladium Hydrogenation; |
| Conditions | Yield |
|---|---|
| With copper chromite at 260℃; |
- 66553-16-0
2-ethyl-2-hydroxy-1-butanol
- 97-96-1
2-Ethylbutyraldehyde
| Conditions | Yield |
|---|---|
| With sulfuric acid |
- 155950-22-4
3-ethoxymethyl-pentan-3-ol
- 97-96-1
2-Ethylbutyraldehyde
| Conditions | Yield |
|---|---|
| With sulfuric acid |
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Consensus Reports
Reported in EPA TSCA Inventory.
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Specification
The Diethyl acetaldehyde is an organic compound with the formula C6H12O. The IUPAC name of this chemical is 2-ethylbutanal. With the CAS registry number 97-96-1 and EINECS 202-623-5, it is also named as 3-Formylpentane. The classification code is Skin / Eye Irritant. It is clear colorless liquid which is stable, but air sensitive. And it can form explosive mixtures with air. What's more, this chemical is incompatible with strong bases, strong reducing agents, oxidizing agents. When heated to decomposition it emits acrid smoke and fumes. In addition, Diethyl acetaldehyde should be sealed in the container and stored in the cool and dry place which must be away from oxidant.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.38; (6)ACD/BCF (pH 7.4): 13.38; (7)ACD/KOC (pH 5.5): 222.85; (8)ACD/KOC (pH 7.4): 222.85; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.394; (14)Molar Refractivity: 29.99 cm3; (15)Molar Volume: 125.2 cm3; (16)Polarizability: 11.88×10-24 cm3; (17)Surface Tension: 23.9 dyne/cm; (18)Density: 0.799 g/cm3; (19)Flash Point: 21.1 °C; (20)Enthalpy of Vaporization: 35.63 kJ/mol; (21)Boiling Point: 118.1 °C at 760 mmHg; (22)Vapour Pressure: 16.9 mmHg at 25°C.
Preparation of Diethyl acetaldehyde: It can be obtained by the condensation of diethylcarbinol and anhydrous oxalic acid or sulfuric acid.
Uses of Diethyl acetaldehyde: It is a kind of spice. And it is mainly used in the preparation of cocoa and chocolate flavor. Besides, it can react with formaldehyde to get 2-ethyl-2-hydroxymethyl-butyraldehyde. This reaction needs reagent Et3N and solvent H2O by heating. The reaction time is 3 hours. The yield is 68%.
When you are using this chemical, please be cautious about it as the following:
It is highly flammable, so people should keep it away from sources of ignition. It is also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:O=CC(CC)CC
2. InChI:InChI=1/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
3. InChIKey:UNNGUFMVYQJGTD-UHFFFAOYAY
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | 5990uL/kg (5.99mL/kg) | Union Carbide Data Sheet. Vol. 12/14/1971, | |
| rat | LCLo | inhalation | 8000ppm/4H (8000ppm) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951. | |
| rat | LD50 | oral | 3980mg/kg (3980mg/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951. |