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| CAS No.: | 79-31-2 |
|---|---|
| Name: | Isobutyric acid |
| Article Data: | 572 |
| Molecular Structure: | |
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|
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| Formula: | C4H8O2 |
| Molecular Weight: | 88.1063 |
| Synonyms: | Isobutyricacid (8CI);2-Methylpropanoic acid;2-Methylpropionic acid;2-Propanecarboxylicacid;Dimethylacetic acid;Isobutanoic acid;Isopropylformic acid;NSC 62780;i-Butyric acid;iso-Butyric acid;a-Methylpropanoic acid;a-Methylpropionic acid; |
| EINECS: | 201-195-7 |
| Density: | 0.983 g/cm3 |
| Melting Point: | -47 °C |
| Boiling Point: | 155.2 °C at 760 mmHg |
| Flash Point: | 58.2 °C |
| Solubility: | water: 210 g/L (20 °C) |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 21/22 |
| Safety: | 23-36/37/39 |
| Transport Information: | UN 2529 3/PG 3 |
| PSA: | 37.30000 |
| LogP: | 0.72700 |
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| Conditions | Yield |
|---|---|
| With 2,2,6,6-tetramethyl-piperidine-N-oxyl; trichloroisocyanuric acid; sodium hydrogencarbonate; sodium bromide In water; acetone at 20℃; for 3h; | 100% |
| With tert.-butylhydroperoxide; copper(ll) bromide In water; dimethyl sulfoxide at 20℃; for 1.2h; Inert atmosphere; | 88% |
| With aluminium trichloride; silver bromate In acetonitrile for 0.65h; Heating; | 83% |
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- 79-31-2
isobutyric Acid
| Conditions | Yield |
|---|---|
| With lithium hydroxide; dihydrogen peroxide; sodium sulfite In tetrahydrofuran; water at 0℃; for 2h; | 100% |
| Conditions | Yield |
|---|---|
| With N-hydroxyphthalimide; oxygen In acetonitrile at 30℃; for 3h; Schlenk technique; | 99% |
| With dihydrogen peroxide In water; acetonitrile at 45℃; for 1h; chemoselective reaction; | 98% |
| With oxygen In n-heptane at 20℃; under 750.06 Torr; Rate constant; Mechanism; Kinetics; effect of various solvents, further pressure and temperature; | 96.2% |
| Conditions | Yield |
|---|---|
| With water; ion exchange resin Product distribution / selectivity; | A 99% B n/a |
- 30984-28-2
1,1,1-trifluoro-5-methyl-2,4-hexanedione
- 79-31-2
isobutyric Acid
| Conditions | Yield |
|---|---|
| With oxygen; sodium hydrogencarbonate In acetonitrile for 4h; Molecular sieve; Irradiation; | 99% |
- 23832-41-9
N,N'-diisobutyryltetrahydropyrazole
B
- 79-31-2
isobutyric Acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride for 8h; Heating; | A 98.8% B n/a |
| Conditions | Yield |
|---|---|
| With phenylsilane; C12H23N2O2P In tetrahydrofuran at 23℃; for 2h; | 98% |
| With sodium tetrahydroborate; sodium hydroxide In water at 20 - 60℃; | 90% |
| With potassium hydroxide; hydrogen; K3HCo(CN)5; β‐cyclodextrin for 24h; Ambient temperature; | 89% |
| Conditions | Yield |
|---|---|
| Stage #1: 3-bromo-3-methyl-but-1-ene With triacetylglycerol for 0.833333h; Stage #2: With vanadium dioxide at 10℃; for 1.33333h; Temperature; | 96% |
| Conditions | Yield |
|---|---|
| With poly-4-vinylpyridine In N,N-dimethyl-formamide for 0.05h; microwave irradiation; | 91% |
| In water for 0.25h; Decarboxylation; microwave irradiation; | 83% |
| at 190℃; | |
| In neat (no solvent) at 192℃; Kinetics; Thermodynamic data; ΔH(excit.), ΔS(excit.), ΔF(excit.); |
| Conditions | Yield |
|---|---|
| With benzene-1,2-dicarboxylic acid for 0.666667h; microwave irradiation; | 90% |
| With potassium phosphate buffer; nitrilase from Alcaligenes faecalis ATCC8750 at 30℃; for 58h; pH=7.3; | 71% |
| With hydrogenchloride; water at 170℃; Kinetics; Thermodynamic data; Further Variations:; Temperatures; hydrothermolysis; |
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Specification
The Isobutyric acid is an organic compound with the formula C4H8O2. The IUPAC name of this chemical is 2-methylpropanoic acid. With the CAS registry number 79-31-2, it is also named as a-Methylpropionic acid. The product's classification codes are Fungicide; Skin / Eye Irritant; TSCA Flag T [Subject to the Section 4 test rule under TSCA]. Besides, it is a clear colorless liquid, which should be stored in a closed cool and dark place. It is an intermediate for the production of isobutyronitrile in the industry, it is the raw material for pesticide diazinon.
Physical properties about Isobutyric acid are: (1)ACD/LogP: 0.59; (2)ACD/LogD (pH 5.5): -0.15; (3)ACD/LogD (pH 7.4): -1.93; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 9.12; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.408; (13)Molar Refractivity: 22.1 cm3; (14)Molar Volume: 89.5 cm3; (15)Polarizability: 8.76×10-24cm3; (16)Surface Tension: 30.4 dyne/cm; (17)Density: 0.983 g/cm3; (18)Flash Point: 58.2 °C; (19)Enthalpy of Vaporization: 43.23 kJ/mol; (20)Boiling Point: 155.2 °C at 760 mmHg; (21)Vapour Pressure: 1.63 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-methyl-acrylic acid. This reaction will need reagent sodium amalgam.
Uses of Isobutyric acid: it can be used to produce tetramethylsuccinic acid at temperature of 85 - 95 °C.
When you are using this chemical, please be cautious about it as the following:
It is harmful in contact with skin and if swallowed. When you are using it, wear suitable gloves and eye/face protection and do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(C)C
(2)InChI: InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
(3)InChIKey: KQNPFQTWMSNSAP-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
(5)Std. InChIKey: KQNPFQTWMSNSAP-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | 500uL/kg (0.5mL/kg) | American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962. | |
| rat | LD50 | oral | 280uL/kg (0.28mL/kg) | American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962. |