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| CAS No.: | 110661-91-1 |
|---|---|
| Name: | T-BUTYL 4-BROMOBUTYRATE |
| Molecular Structure: | |
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| Formula: | C8H15BrO2 |
| Molecular Weight: | 223.11 |
| Synonyms: | 4-Bromo-butyric acid tert-butyl ester;tert-Butyl 4-bromobutanoate; |
| Density: | 1.258 g/cm3 |
| Boiling Point: | 225.9 °C at 760 mmHg |
| Flash Point: | 117.1 °C |
| Hazard Symbols: | R36/37/38:; |
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| Safety: | 22-26-36/37/39-45 |
| PSA: | 64.35000 |
| LogP: | 3.26560 |
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Specification
The Butanoic acid,4-bromo-,1,1-dimethylethyl ester, with the CAS registry number of 110661-91-1, is also known as 4-Bromo-butyric acid tert-butyl ester. The molecular formula of this chemical is C8H15BrO2 and its molecular weight is 223.1075. What's more, its systematic name is tert-Butyl 4-bromobutanoate.
Physical properties about Butanoic acid,4-bromo-,1,1-dimethylethyl ester are: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.7; (4)ACD/LogD (pH 7.4): 2.7; (5)ACD/BCF (pH 5.5): 66.03; (6)ACD/BCF (pH 7.4): 66.03; (7)ACD/KOC (pH 5.5): 698.53; (8)ACD/KOC (pH 7.4): 698.53; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 48.58 cm3; (15)Molar Volume: 177.3 cm3; (16)Polarizability: 19.26×10-24 cm3; (17)Surface Tension: 32.2 dyne/cm; (18)Density: 1.258 g/cm3; (19)Flash Point: 117.1 °C; (20)Enthalpy of Vaporization: 46.24 kJ/mol; (21)Boiling Point: 225.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0843 mmHg at 25 °C.
Preparation of Butanoic acid,4-bromo-,1,1-dimethylethyl ester: this chemical is prepared by reaction of 2-Methyl-propan-2-ol with 4-Bromo-butyric acid. This reaction needs reagents Sulfuric acid and Magnesium sulfate. Meanwhile, it needs solvent CH2Cl2. The reaction time is 48 hours with reaction temperature of 25 °C. The yield is about 60 %.
Uses of Butanoic acid,4-bromo-,1,1-dimethylethyl ester: it is used to produce other chemicals. For example, it can react with 4-(2,2-Dimethyl-propionyl)-N-hydroxy-benzamide to produce 4-[4-(2,2-Dimethyl-propionyl)-benzoylaminooxy]-butyric acid tert-butyl ester by heating. The reaction needs reagent NaOH. Meanwhile, it needs solvent Ethanol. The reaction time is 5 hours. The yield is about 62 %.
![Butanoic acid,4-bromo-,1,1-dimethylethyl ester can be used to produce 4-[4-(2,2-Dimethyl-propionyl)-benzoylaminooxy]-butyric acid tert-butyl ester.](/UserFilesUpload/Uses of Butanoic acid,4-bromo-,1,1-dimethylethyl ester_.jpg)
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)CCCBr
(2) InChI: InChI=1/C8H15BrO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3
(3) InChIKey: HJEZRYIJNHAIGY-UHFFFAOYAU