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Name |
Ethyl 2-bromo-3-methylbutyrate |
EINECS | 210-178-3 |
CAS No. | 609-12-1 | Density | 1.294 g/cm3 |
PSA | 26.30000 | LogP | 1.96900 |
Solubility | slightly soluble in water, soluble in alcohols, aether | Melting Point |
N/A |
Formula | C7H13BrO2 | Boiling Point | 184 °C at 760 mmHg |
Molecular Weight | 209.083 | Flash Point | 72.5 °C |
Transport Information | N/A | Appearance | clear colorless liquid |
Safety | 24/25 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | R36/37/38:对眼睛、呼吸道和皮肤有刺激作用; | |
Synonyms |
Butyricacid, 2-bromo-3-methyl-, ethyl ester (7CI,8CI);2-Bromo-3-methylbutanoic acidethyl ester;2-Bromo-3-methylbutyric acid ethyl ester;Ethyl2-bromo-2-isopropylacetate;Ethyl 2-bromo-3-methylbutanoate;Ethyl 2-bromoisovalerate;Ethyl a-bromoisovalerate;NSC 8866;a-Bromoisovaleric acid ethyl ester; |
Article Data | 17 |
Conditions | Yield |
---|---|
With sulfuric acid for 16h; Reflux; | 92% |
With sulfuric acid for 2h; Heating; | 81% |
With sulfuric acid In benzene for 48h; Heating; | 80% |
With sulfuric acid for 36h; Heating / reflux; | 55% |
With sulfuric acid |
Conditions | Yield |
---|---|
at 60℃; for 1h; | 62% |
at 80℃; |
Conditions | Yield |
---|---|
(i) SOCl2, (ii) Br2, I2, (iii) /BRN= 1718733/; Multistep reaction; | |
(i) SOCl2, (ii) Br2, (iii) /BRN= 1718733/; Multistep reaction; |
Conditions | Yield |
---|---|
(i) cyclohexyl-isopropyl-amine <li salt="">, THF, (ii) Br2</li>; Multistep reaction; |
ethyl 2-bromoisovalerate
Conditions | Yield |
---|---|
With tetrachloromethane; bromine Destillation des Reaktionsprodukts unter vermindertem Druck; |
Conditions | Yield |
---|---|
Destillieren des Reaktionsprodukts unter vermindertem Druck; |
1,1-Dichloro-3-methyl-1-butene
ethyl 2-bromoisovalerate
Conditions | Yield |
---|---|
With methanesulfonic acid; bromine; chlorine In ethanol |
ethyl 2-bromoisovalerate
phenylacetonitrile
ethyl 2-isopropyl-3-oxo-4-phenylbutanoate
Conditions | Yield |
---|---|
Stage #1: ethyl 2-bromoisovalerate With zinc In tetrahydrofuran for 0.166667h; Reflux; Stage #2: phenylacetonitrile In tetrahydrofuran for 0.5h; Reflux; | 100% |
With zinc In tetrahydrofuran for 0.166667h; Heating; | 92% |
With iodine; zinc In tetrahydrofuran Inert atmosphere; | 90% |
ethyl 2-bromoisovalerate
3,5-dimethylphenylacetonitrile
ethyl 4-(3,5-dimethylphenyl)-2-isopropyl-3-oxobutanoate
Conditions | Yield |
---|---|
Stage #1: ethyl 2-bromoisovalerate With zinc In tetrahydrofuran for 0.166667h; Reflux; Stage #2: 3,5-dimethylphenylacetonitrile In tetrahydrofuran for 0.5h; Reflux; | 100% |
Stage #1: ethyl 2-bromoisovalerate; 3,5-dimethylphenylacetonitrile With zinc In tetrahydrofuran for 1h; Heating / reflux; Stage #2: With potassium carbonate In water for 0.75h; Stage #3: With hydrogenchloride In water for 0.75h; | 52% |
With hydrogenchloride; zinc 1.) THF; Multistep reaction; | |
Stage #1: ethyl 2-bromoisovalerate; 3,5-dimethylphenylacetonitrile With iodine; zinc In tetrahydrofuran for 0.5h; Addition; reduction; Heating; Stage #2: With potassium carbonate In tetrahydrofuran at 20℃; for 0.5h; Hydrolysis; Stage #3: With hydrogenchloride In tetrahydrofuran at 20℃; for 0.5h; Hydrolysis; | |
Stage #1: ethyl 2-bromoisovalerate; 3,5-dimethylphenylacetonitrile With zinc In tetrahydrofuran Stage #2: With hydrogenchloride |
ethyl 2-bromoisovalerate
4-Methoxybenzenethiol
2-(4-methoxy-phenylsulfanyl)-3-methyl-butyric acid ethyl ester
Conditions | Yield |
---|---|
With potassium carbonate In acetone for 8h; Heating; | 99% |
99% | |
99% | |
99% | |
99% |
The Ethyl 2-bromoisovalerate, with the CAS registry number 609-12-1, is also known as alpha-Bromoisovaleric acid ethyl ester. It belongs to the product categories of Pharmaceutical Intermediates; Miscellaneous. Its EINECS registry number is 210-178-3. This chemical's molecular formula is C7H13BrO2 and molecular weight is 209.08. Its IUPAC name is called ethyl 2-bromo-3-methylbutanoate. What's more, this chemical is clear colorless liquid. The product should be sealed and stored in cool and dry place. When you are using this chemical, please be cautious about it. This chemical is irritating to eyes, respiratory system and skin. You should avoid contact with skin and eyes.
Physical properties of Ethyl 2-bromoisovalerate: (1)ACD/LogP: 2.60; (2)ACD/LogD (pH 5.5): 2.6; (3)ACD/LogD (pH 7.4): 2.6; (4)ACD/BCF (pH 5.5): 55.3; (5)ACD/BCF (pH 7.4): 55.3; (6)ACD/KOC (pH 5.5): 615.28; (7)ACD/KOC (pH 7.4): 615.28; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.456; (11)Molar Refractivity: 43.9 cm3; (12)Molar Volume: 161.4 cm3; (13)Surface Tension: 31.3 dyne/cm; (14)Density: 1.294 g/cm3; (15)Flash Point: 72.5 °C; (16)Enthalpy of Vaporization: 42.02 kJ/mol; (17)Boiling Point: 184 °C at 760 mmHg; (18)Vapour Pressure: 0.751 mmHg at 25°C.
Preparation of Ethyl 2-bromoisovalerate: this chemical can be prepared by 2-bromo-3-methyl-butyryl bromide and ethanol. The reaction time is 1 hour with reaction temperature of 60 °C. The yield is about 62%.
Uses of Ethyl 2-bromoisovalerate: it can be used to produce 2-(2-acetyl-phenoxy)-3-methyl-butyric acid ethyl ester with 1-(2-hydroxy-phenyl)-ethanone at temperature of 60 °C. This reaction will need reagent K3PO4 and solvent dimethylsulfoxide. The yield is about 59%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C(C(C)C)Br
(2)InChI: InChI=1S/C7H13BrO2/c1-4-10-7(9)6(8)5(2)3/h5-6H,4H2,1-3H3
(3)InChIKey: WNFUWONOILPKNX-UHFFFAOYSA-N