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| CAS No.: | 97-62-1 |
|---|---|
| Name: | Ethyl isobutyrate |
| Article Data: | 88 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H12O2 |
| Molecular Weight: | 116.16 |
| Synonyms: | Isobutyricacid, ethyl ester (6CI,8CI);2-Methylpropanoic acid ethyl ester;Ethyl 2,2-dimethylacetate;Ethyl 2-methylpropionate;Ethylisobutyrate;NSC 97194; |
| EINECS: | 202-595-4 |
| Density: | 0.883 g/cm3 |
| Melting Point: | -88 °C |
| Boiling Point: | 112.6 °C at 760 mmHg |
| Flash Point: | 19.4 °C |
| Solubility: | Not miscible or difficult to mix in water. Soluble in alcohol. |
| Appearance: | clear colourless liquid |
| Hazard Symbols: |
 F, Xi
|
| Risk Codes: | 11-36/37/38 |
| Safety: | 16-26-36-36/37/39 |
| Transport Information: | UN 2385 3/PG 2 |
| PSA: | 26.30000 |
| LogP: | 1.20550 |
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| Conditions | Yield |
|---|---|
| at 120℃; for 24h; | 98% |
| Conditions | Yield |
|---|---|
| With water; lithium diisopropyl amide In tetrahydrofuran 1) -78 deg C, 30 min 2) 30 min; | 96% |
| With Graphite; acetophenone; potassium bromide In water at 25℃; Reagent/catalyst; Electrolysis; | |
| With trans-Mo2(μ-N,N′-bis(4-methoxyphenyl)formamidinato-κ2N:N′)2(OOCCH3)2; 1-methyl-3,6-bis(trimethylsilyl)-1,4-cyclohexadiene; tetrabutyl-ammonium chloride In acetonitrile at 80℃; for 24h; | 73 %Spectr. |
| With di-tert-butoxydiazene; tri-n-butyl-tin hydride In cyclohexane at 42℃; Kinetics; Inert atmosphere; Darkness; |
| Conditions | Yield |
|---|---|
| With S,S-bis<4,6-dimethyl-2-pyrimidinyl> dithiocarbonate; dmap In dichloromethane for 1.5h; Ambient temperature; | 91% |
| With toluene-4-sulfonic acid In cyclohexane Reflux; | 68.9% |
| With Rhizomucor miehei lipase In n-heptane at 40℃; for 24h; Enzymatic reaction; | 65.7% |
| Conditions | Yield |
|---|---|
| In benzene Product distribution; Irradiation; | A 90% B 90% |
- 64-17-5
ethanol
- 2446-83-5
di-isopropyl azodicarboxylate
- 565-80-0
2,4-dimethylpentan-3-one
B
- 97-62-1
Ethyl isobutyrate
| Conditions | Yield |
|---|---|
| Stage #1: di-isopropyl azodicarboxylate; 2,4-dimethylpentan-3-one With cerium(IV) trifluoromethanesulfonate; trimethylsilyl cyanide; 9,10-diphenylanthracene; tetrabutyl-ammonium chloride; titanium tetrachloride In acetonitrile at 0 - 50℃; for 24h; Inert atmosphere; Irradiation; Glovebox; Stage #2: ethanol With triethylamine In acetonitrile at 20℃; for 2h; Inert atmosphere; Glovebox; | A 87% B 90 %Chromat. |
| Conditions | Yield |
|---|---|
| With Cumene hydroperoxide In chlorobenzene at 130℃; for 1h; Product distribution; Rate constant; | A 70% B n/a |
| With Cumene hydroperoxide at 110℃; |
- 474094-06-9
ethyl 2-methyl-2-methyl tellurium propionate
A
- 20334-43-4
dimethyl ditelluride
B
- 79-31-2
isobutyric Acid
C
- 97-62-1
Ethyl isobutyrate
| Conditions | Yield |
|---|---|
| With potassium hydroxide In tetrahydrofuran; water at 70℃; for 3h; Inert atmosphere; | A 52% B 14% C 22% |
- 600-00-0
ethyl 2-bromoisobutyrate
- 10170-69-1
dimanganese decacarbonyl
A
- 33367-54-3
diethyl 2,2,3,3-tetramethylsuccinate
C
- 106471-98-1
diethyl 2,2-dimethyl-4-methylenepenta-1,5-dioate
D
- 97-63-2
methyl methacrylate
E
- 97-62-1
Ethyl isobutyrate
| Conditions | Yield |
|---|---|
| In tetrahydrofuran Irradiation (UV/VIS); (N2 or Ar); 250-W sun lamp, 3 h; colorless solution is filtered, (1)H-NMR; | A 45% B 13% C 5% D 12% E 17% |
| In chloroform-d1 Irradiation (UV/VIS); (N2 or Ar); 250-W sun lamp, 3 h; colorless solution is filtered, (1)H-NMR; | A 36% B 9% C 4% D 5% E 13% |
| Conditions | Yield |
|---|---|
| In benzene Product distribution; Irradiation; | A 41% B 38% |
- 600-00-0
ethyl 2-bromoisobutyrate
A
- 33367-54-3
diethyl 2,2,3,3-tetramethylsuccinate
B
- 106471-98-1
diethyl 2,2-dimethyl-4-methylenepenta-1,5-dioate
C
- 97-63-2
methyl methacrylate
D
- 97-62-1
Ethyl isobutyrate
| Conditions | Yield |
|---|---|
| With {bis(triphenylphosphine)nitrogen}{manganese(carbonyl)5} In tetrahydrofuran for 5h; | A 36% B 3% C 6% D 35% |
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Chemistry
Empirical Formula: C6H12O2
Molecular Weight: 116.1583
EINECS: 202-595-4
Index of Refraction: 1.395
Density: 0.883 g/cm3
Flash Point: 19.4 °C
Enthalpy of Vaporization: 33.67 kJ/mol
Boiling Point: 112.6 °C at 760 mmHg
Vapour Pressure: 21.6 mmHg at 25 °C
Melting point: -88 °C
Storage temp: Flammables area
Water solubility: Insoluble
Appearance: Colorless volatile liquid
Solubility: Slightly soluble in water, energy and most organic solvents miscible
Product categories of 6-Nitroisatoic anhydride (CAS NO.4693-02-1): Organics;Carbonyl Compounds;Esters;Alphabetical Listings;Flavors and Fragrances
Structure of Ethyl isobutyrate (CAS NO.97-62-1):
Uses
Ethyl isobutyrate (CAS NO.97-62-1) has been used as a food flavor ingredient and also be used as incense raw material in cigarettes, daily chemical products or other products. It is also an excellent organic solvent.
Production
Ethyl isobutyrate (CAS NO.97-62-1) is derived by the different butyric acid and Ethanol in the azeotropic distillation under the condition of heat after esterification.
Toxicity Data With Reference
| 1. | skn-rbt 500 mg/24H MOD | FCTXAV Food and Cosmetics Toxicology. 16 (1978),741. | ||
| 2. | ipr-mus LD50:800 mg/kg | FCTXAV Food and Cosmetics Toxicology. 16 (1978),741. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Moderately toxic by intraperitoneal route. A skin irritant. Flammable liquid. A very dangerous fire hazard when exposed to heat or flame; can react vigorously with oxidizing materials. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.
Hazard Codes: 
F
Xi
Risk Statements: 11-36/37/38
R11:Highly flammable.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 16-26-36-36/37/39
S16:Keep away from sources of ignition.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Specification
Ethyl isobutyrate ,its cas register number is 97-62-1. It also can be called Ethyl-2-methylpropanoat ; Propanoic acid, 2-methyl-, ethyl ester and 2-Méthylpropanoate d'éthyle . It is hazardous,so the first aid measures and others should be known. Such as: When on the skin: first,should flush skin with plenty of water immediately for at least 15 minutes while removing contaminated clothing. Secondly,Get medical aid. Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Then get medical aid soon. While ,it's Inhaled: Remove from exposure and move to fresh air immediately.Give artificial respiration while not breathing. When breathing is difficult, give oxygen. And as soon as to get medical aid. Then you have the ingesting of the product : Wash mouth out with water,and get medical aid immediately.
In addition, Ethyl isobutyrate (CAS NO.97-62-1) can be stable under normal temperature and pressure conditions.It is not compatible with strong oxidizing agents, and you must not take it with incompatible materials. And also prevent it to broken down into hazardous decomposition products: carbon dioxide, carbon monoxide.