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2-Ethylbutyraldehyde

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Name

2-Ethylbutyraldehyde

EINECS 202-623-5
CAS No. 97-96-1 Density 0.799 g/cm3
PSA 17.07000 LogP 1.62150
Solubility Insoluble in water, miscible in alcohol and ether Melting Point -89oC
Formula C6H12O Boiling Point 118.1 °C at 760 mmHg
Molecular Weight 100.161 Flash Point 21.1 °C
Transport Information N/A Appearance clear colorless liquid with cocoa and chocolate aroma
Safety 16-26-36 Risk Codes 11-36/37/38
Molecular Structure Molecular Structure of 97-96-1 (2-ETHYLBUTYRALDEHYDE) Hazard Symbols FlammableF, IrritantXi
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;

Article Data 58

2-Ethylbutyraldehyde Synthetic route

845791-28-8

1,1-diacetoxy-2-ethyl-butane

97-96-1

2-Ethylbutyraldehyde

Conditions
ConditionsYield
With 2,6-dicarboxypyridinium chlorochromate In acetonitrile at 20℃; for 0.25h;96%
74947-34-5

N-(Benzylidene)-2-ethyl-1-butenylamine

A

97-96-1

2-Ethylbutyraldehyde

B

100-52-7

benzaldehyde

Conditions
ConditionsYield
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
ConditionsYield
With hydrogenchloride In dichloromethane for 1h; Heating;A 87%
B n/a
3587-67-5

HOCEt2CH2OMe

97-96-1

2-Ethylbutyraldehyde

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With potassium hydroxide
63883-69-2

(E)-2-ethyl-2-butenal

97-96-1

2-Ethylbutyraldehyde

Conditions
ConditionsYield
With ethanol; palladium Hydrogenation;
97-95-0

2-ethyl-1-butanol

A

97-96-1

2-Ethylbutyraldehyde

B

55145-34-1

2-ethylbutyl 2-ethylbutanoate

Conditions
ConditionsYield
With copper chromite at 260℃;
66553-16-0

2-ethyl-2-hydroxy-1-butanol

97-96-1

2-Ethylbutyraldehyde

Conditions
ConditionsYield
With sulfuric acid
155950-22-4

3-ethoxymethyl-pentan-3-ol

97-96-1

2-Ethylbutyraldehyde

Conditions
ConditionsYield
With sulfuric acid

2-Ethylbutyraldehyde Consensus Reports

Reported in EPA TSCA Inventory.

2-Ethylbutyraldehyde Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

2-Ethylbutyraldehyde 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%.

Diethyl acetaldehyde can react with formaldehyde to get 2-ethyl-2-hydroxymethyl-butyraldehyde

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.

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