CAS No.97-96-1,2-ETHYLBUTYRALDEHYDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	97-96-1
Name:	2-ETHYLBUTYRALDEHYDE
Article Data:	58

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

Synthetic route

: 845791-28-8
1,1-diacetoxy-2-ethyl-butane

: 97-96-1
2-Ethylbutyraldehyde

Conditions

Conditions	Yield
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

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

Conditions	Yield
With hydrogenchloride In dichloromethane for 1h; Heating;	A 87% B n/a

: 3587-67-5
HOCEt2CH2OMe

: 97-96-1
2-Ethylbutyraldehyde

Conditions

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

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%

...Expand

: 64468-90-2
5,5-diethyl-3-nitroso-oxazolidin-2-one

: 97-96-1
2-Ethylbutyraldehyde

Conditions

Conditions	Yield
With potassium hydroxide

: 63883-69-2
(E)-2-ethyl-2-butenal

: 97-96-1
2-Ethylbutyraldehyde

Conditions

Conditions	Yield
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

Conditions	Yield
With copper chromite at 260℃;

: 66553-16-0
2-ethyl-2-hydroxy-1-butanol

: 97-96-1
2-Ethylbutyraldehyde

Conditions

Conditions	Yield
With sulfuric acid

: 155950-22-4
3-ethoxymethyl-pentan-3-ol

: 97-96-1
2-Ethylbutyraldehyde

Conditions

Conditions	Yield
With sulfuric acid

Raw Materials

109-68-2

646-04-8

144-62-7

845791-28-8

201230-82-2

64468-90-2

74-96-4

100-46-9

Downstream Products

106-70-7

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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%.

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)	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.