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| CAS No.: | 78-84-2 |
|---|---|
| Name: | 2-Methylpropanal |
| Article Data: | 742 |
| Molecular Structure: | |
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|
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| 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 |
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- 105361-41-9
2-benzoyl-N-benzyl-2-methylpropanimine
A
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phenylmethanaminium benzoate
B
- 78-84-2
isobutyraldehyde
| Conditions | Yield |
|---|---|
| With water In diethyl ether Ambient temperature; | A 100% B 100% |
| 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% |
| 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 | Yield |
|---|---|
| With 9-borabicyclo[3.3.1]nonane dimer In tetrahydrofuran for 1h; Ambient temperature; | 99% |
| 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; |
A
- 98278-26-3
2-amino-3-mercapto-4-methylpentanoic acid
B
- 78-84-2
isobutyraldehyde
| 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 | Yield |
|---|---|
| With water; toluene-4-sulfonic acid; triethylamine at 90℃; under 760.051 Torr; Product distribution / selectivity; | A 98.5% B n/a |
| 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 | Yield |
|---|---|
| With 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetonitrile at 20 - 25℃; for 2h; Irradiation; | 96% |
| Conditions | Yield |
|---|---|
| With dimethyl sulfoxide at 70℃; for 6h; | 95.95% |
| With boron trifluoride diethyl etherate In diethyl ether for 4h; Ambient temperature; | 92% |
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- Total:22 Page 1 of 1 1
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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 ×10-24 cm3; (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.
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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. |