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CAS No.: | 5445-19-2 |
---|---|
Name: | Methyl 2-bromohexanoate |
Article Data: | 16 |
Molecular Structure: | |
Formula: | C7H13BrO2 |
Molecular Weight: | 209.083 |
Synonyms: | 2-Bromohexanoic acid methyl ester;Methyl 2-bromocaproate;Methyl a-bromocaproate;NSC 21976; |
EINECS: | 226-643-9 |
Density: | 1.297 g/cm3 |
Melting Point: | < -10ºC |
Boiling Point: | 195.9 °C at 760 mmHg |
Flash Point: | 80.6 °C |
Appearance: | Clear, colourless liquid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 26.30000 |
LogP: | 2.11310 |
Conditions | Yield |
---|---|
Stage #1: hexanal With ammonium cerium (IV) nitrate; lithium bromide In neat liquid Stage #2: methanol In neat liquid at 35 - 40℃; for 3.5h; | A 80% B 10 %Chromat. |
methyl 2-acetyl-2-bromohexanoate
methyl 2-bromohexanoate
Conditions | Yield |
---|---|
With lithium perchlorate; triethylamine In diethyl ether for 5h; Ambient temperature; | 72% |
methyl α-butylacetoacetate
methyl 2-bromohexanoate
Conditions | Yield |
---|---|
With sodium acetate; sodium bromide In methanol at 15℃; Electrochemical reaction; | 70% |
Multi-step reaction with 2 steps 1: MgBr2, H2O2 2: 72 percent / LiClO4, Et3N / diethyl ether / 5 h / Ambient temperature View Scheme |
2-bromohexanoyl chloride
methyl 2-bromohexanoate
Conditions | Yield |
---|---|
With triethylamine; mercury In methanol; benzene | 69.7% |
Conditions | Yield |
---|---|
Stage #1: methyl hexanoate With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78 - 0℃; for 0.583333h; Stage #2: With N-Bromosuccinimide In tetrahydrofuran at -78 - 20℃; | 51% |
Conditions | Yield |
---|---|
With diethyl ether |
Conditions | Yield |
---|---|
(i) (bromination), (ii) /BRN= 1098229/; Multistep reaction; |
methyl hexanoate
A
methyl 2-bromohexanoate
B
methyl 5-bromohexanoate
C
Methyl 4-bromohexanoate
Conditions | Yield |
---|---|
With N-hydroxyphthalimide; bromine; nitric acid; copper diacetate In acetic acid at 80℃; for 5h; Title compound not separated from byproducts.; |
methyl hexanoate
A
methyl 2-bromohexanoate
B
methyl 6-bromohexanoate
C
methyl 5-bromohexanoate
D
Methyl 4-bromohexanoate
Conditions | Yield |
---|---|
With N-bromo-N-(t-butyl)-3,5-bis(trifluoromethyl)benzamide In benzene at 20℃; for 4h; Reagent/catalyst; Sealed tube; Irradiation; Inert atmosphere; Overall yield = 56.1 %Chromat.; |
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The Methyl 2-bromohexanoate, with the CAS registry number 5445-19-2 and EINECS registry number 226-643-9, is also called hexanoic acid, 2-bromo-, methyl ester. It belongs to the product category of Acid based bromo compounds. And the molecular formula of this chemical is C7H13BrO2.
The physical properties of Methyl 2-bromohexanoate are as following: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.78; (4)ACD/LogD (pH 7.4): 2.78; (5)ACD/BCF (pH 5.5): 76.31; (6)ACD/BCF (pH 7.4): 76.31; (7)ACD/KOC (pH 5.5): 774.72; (8)ACD/KOC (pH 7.4): 774.72; (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: 1.457; (14)Molar Refractivity: 43.94 cm3; (15)Molar Volume: 161.1 cm3; (16)Polarizability: 17.42×10-24cm3; (17)Surface Tension: 32.5 dyne/cm; (18)Density: 1.297 g/cm3; (19)Flash Point: 80.6 °C; (20)Enthalpy of Vaporization: 43.2 kJ/mol; (21)Boiling Point: 195.9 °C at 760 mmHg; (22)Vapour Pressure: 0.411 mmHg at 25°C.
Uses of Methyl 2-bromohexanoate: It can react with cyclopent-2-enyl-acetone to produce 2-(2-cyclopent-2-enyl-1-hydroxy-1-methyl-ethyl)-hexanoic acid methyl ester. And the yield is about 70%.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: BrC(C(=O)OC)CCCC
(2)InChI: InChI=1/C7H13BrO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3
(3)InChIKey: YGLPDRIMFIXNBI-UHFFFAOYAZ