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Basic Information

Molecular Structure:
CAS No.:	78-84-2
Name:	2-Methylpropanal
Article Data:	742

Formula:	C₄H₈O
Molecular Weight:	72.1069
Synonyms:	Isobutyraldehyde(8CI);2-Formylpropane;2-Methyl-1-propanal;2-Methylpropanal;2-Methylpropionaldehyde;2-Propanecarboxaldehyde;Dimethylacetaldehyde;Isobutanal;Isobutyral;Isobutyric aldehyde;Isobutyryl aldehyde;Isopropylcarboxaldehyde;Isopropylformaldehyde;NSC 6739;iso-Butyraldehyde;a-Methylpropionaldehyde;
EINECS:	201-149-6
Density:	0.782 g/cm³
Melting Point:	-65 °C(lit.)
Boiling Point:	67.131 °C at 760 mmHg
Flash Point:	-24 °C
Solubility:	75 g/L (20 ºC)
Appearance:	colourless liquid
Hazard Symbols:	F,Xn
Risk Codes:	11-22
Safety:	16-36/37-9-33-29
Transport Information:	UN 2045 3/PG 2
PSA:	17.07000
LogP:	0.84130

Synthetic route

: 105361-41-9
2-benzoyl-N-benzyl-2-methylpropanimine

A: 34243-68-0
phenylmethanaminium benzoate

B: 78-84-2
isobutyraldehyde

Conditions

Conditions	Yield
With water In diethyl ether Ambient temperature;	A 100% B 100%

: 78-83-1
2-methyl-propan-1-ol

: 78-84-2
isobutyraldehyde

Conditions

Conditions	Yield
Stage #1: 2-methyl-propan-1-ol With cobalt ferrite In water for 0.0333333h; Stage #2: With oxone(R) In water at 20℃; for 4h;	99.5%
With triethylammonium fluorochromate(VI) In dichloromethane for 1.16667h; Heating;	92%
With trimethylammonium fluorochromate In dichloromethane for 1.06667h; Heating;	92%

: 79-31-2
isobutyric Acid

: 78-84-2
isobutyraldehyde

Conditions

Conditions	Yield
With thexylbromoborane dimethyl sulfide complex In carbon disulfide; dichloromethane at -20 - 20℃; for 1h;	99%
With 9-borabicyclo[3.3.1]nonane dimer; lithium dihydrido borata-bicyclo[3.3.0]nonane In tetrahydrofuran for 1h; Ambient temperature;	94%
With iron(II) oxide at 430 - 490℃;

: 25179-23-1
lithium dimethylacetate

: 78-84-2
isobutyraldehyde

Conditions

Conditions	Yield
With 9-borabicyclo[3.3.1]nonane dimer In tetrahydrofuran for 1h; Ambient temperature;	99%

: 78-85-3
2-methylpropenal

: 78-84-2
isobutyraldehyde

Conditions

Conditions	Yield
With hydrogen In acetone at 20℃; under 760.051 Torr; for 0.25h; chemoselective reaction;	99%
With hydrogen; sodium triethylborohydride In tetrahydrofuran at 23℃; under 30402 Torr; for 72h; Catalytic behavior; Inert atmosphere; Schlenk technique;	76%
With hydrogen In ethyl acetate at 20℃; under 760.051 Torr; for 0.25h; chemoselective reaction;

: (2RS,4RS)-2-isopropyl-5,5-dimethylthiazolidine-4-carbocyclic acid

A: 98278-26-3
2-amino-3-mercapto-4-methylpentanoic acid

B: 78-84-2
isobutyraldehyde

Conditions

Conditions	Yield
With water at 90℃; Column which a strongly acidic cation exchanger in the H+ form;	A 98.8% B 96.9%

: 41632-89-7
isobutyraldehyde dimethyl acetal

A: 17574-84-4
1-methoxy-2-methylprop-1-ene

B: 78-84-2
isobutyraldehyde

Conditions

Conditions	Yield
With water; toluene-4-sulfonic acid; triethylamine at 90℃; under 760.051 Torr; Product distribution / selectivity;	A 98.5% B n/a

: 558-30-5
2-methyl-1,2-epoxypropane

A: 78-83-1
2-methyl-propan-1-ol

B: 78-84-2
isobutyraldehyde

Conditions

Conditions	Yield
With hydrogen; chromium(III) oxide; copper at 140℃; under 26252.1 Torr; for 0.666667h;	A 98.1% B 1.9%

: 95915-86-9
1-(1-Butylsulfanyl-2-methyl-propylsulfanyl)-butane

: 78-84-2
isobutyraldehyde

Conditions

Conditions	Yield
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetonitrile at 20 - 25℃; for 2h; Irradiation;	96%

: 542-56-3
nitrous acid isobutyl ester

: 78-84-2
isobutyraldehyde

Conditions

Conditions	Yield
With dimethyl sulfoxide at 70℃; for 6h;	95.95%
With boron trifluoride diethyl etherate In diethyl ether for 4h; Ambient temperature;	92%

Raw Materials

7020-77-1

1068-55-9

25179-23-1

513-42-8

108-83-8

35586-36-8

78177-40-9

78-82-0

Downstream Products

565-80-0

600-36-2

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Specification

The Isobutyraldehyde, with the cas registry number 78-84-2, has the IUPAC name of 2-methylpropanal. This is a kind of transparent liquid with high birefringence and with strong stimulating smell. And it is complete soluble in ethanol, benzene, carbon disulfide, mehylbenzene, chloroform and ethyl ether, and it is sensitive and incompatible with strong oxidizing agents, strong bases, strong acids, strong reducing agents.

The characteristics of this chemical are as follows: (1)ACD/LogP: 0.72; (2)ACD/LogD (pH 5.5): 0.72; (3)ACD/LogD (pH 7.4): 0.72; (4)ACD/BCF (pH 5.5): 2.08; (5)ACD/BCF (pH 7.4): 2.08; (6)ACD/KOC (pH 5.5): 58.87; (7)ACD/KOC (pH 7.4): 58.87; (8)#H bond acceptors: 1 ; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 17.07; (11)Index of Refraction: 1.367; (12)Molar Refractivity: 20.72 cm³; (13)Molar Volume: 92.2 cm³; (14)Polarizability: 8.21 ×10^-24cm³; (15)Surface Tension: 21 dyne/cm; (16)Density: 0.781 g/cm³; (17)Enthalpy of Vaporization: 30.9 kJ/mol; (18)Boiling Point: 67.1 °C at 760 mmHg; (19)Vapour Pressure: 147 mmHg at 25°C; (20)Exact Mass: 72.057515; (21)MonoIsotopic Mass: 72.057515; (22)Topological Polar Surface Area: 17.1; (23)Heavy Atom Count: 5; (24)Complexity: 30.6.

The production method is as below: valine could react to produce Isobutyraldehyde, with the following condition: reagent: NaOCl.

Use of Isobutyraldehyde is as below: Isobutyraldehyde could react with benzaldehyde to produce 2,2-dimethyl-1-phenyl-propane-1,3-diol, with the following condition: reagent:KOH; solution: ethanol; reaction time: 5 hours; reaction temp.: 50 - 60 ℃; yield: 76%.

As to its usage, it is widely applied in many ways. It could be used in flavorant spice to prepare for caramel, banana and other kinds of fruit essence; It could also be used in producing thiofide, antiager, and isobutyric acid, and then in the pharmaceutic intermediate, such as amino acid, vitamin(e), and so on.

When dealing with this chemical, you should be cautious and then take some measures to protect yourself. For one thing, it is highly flammable. This chemical may catch fire in contact with air, only needing brief contact with an ignition source, and has a very low flash point or evolve highly flammable gases in contact with water. For another thing, it is harmful to human beings. It may cause damage to health, and it is harmful if swallowed. You should take the following instructions.
Wear suitable protective clothing and gloves. When to use, take precautionary measures against static discharges; When to keep, keep container in a well-ventilated place, away from sources of ignition - No smoking. And do not empty into drains.

Additionally, the following data information could be converted into the molecular structure:
(1)Canonical SMILES: CC(C)C=O
(2)InChI: InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
(3)InChIKey: AMIMRNSIRUDHCM-UHFFFAOYSA-N

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LC50	inhalation	39500mg/m3/2H (39500mg/m3)	BEHAVIORAL: EXCITEMENT SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE LUNGS, THORAX, OR RESPIRATION: PLEURAL THICKENING	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 37(5), Pg. 104, 1972.
rabbit	LD50	skin	7130uL/kg (7.13mL/kg)		AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.
rat	LCLo	inhalation	8000ppm/4H (8000ppm)		AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.
rat	LD50	oral	960mg/kg (960mg/kg)	LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES GASTROINTESTINAL: NECROTIC GHANGES BLOOD: HEMORRHAGE	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 37(5), Pg. 104, 1972.