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| CAS No.: | 615-96-3 |
|---|---|
| Name: | Ethyl 2-bromohexanoate |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C8H15BrO2 |
| Molecular Weight: | 223.11 |
| Synonyms: | 2-Bromohexanoicacid ethyl ester;DL-Ethyl 2-bromohexanoate;Ethyl 2-bromocaproate;Ethyl2-bromohexanoate;Ethyl a-bromocaproate;NSC 8879; |
| EINECS: | 210-455-9 |
| Density: | 1.256 g/cm3 |
| Melting Point: | 29oC |
| Boiling Point: | 207.5 °C at 760 mmHg |
| Flash Point: | 91.4 °C |
| Solubility: | slightly soluble in water，soluble in alcohols and aethers |
| Appearance: | colorless liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 26.30000 |
| LogP: | 2.50320 |
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Specification
The Hexanoic acid,2-bromo-, ethyl ester, with the CAS registry number 615-96-3 and EINECS registry number 210-455-9, has the systematic name and IUPAC name of ethyl 2-bromohexanoate. It belongs to the product category of Acid based bromo compounds. The molecular formula of the chemical is C8H15BrO2.
The characteristics of Hexanoic acid,2-bromo-, ethyl ester are as followings: (1)ACD/LogP: 3.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.31; (4)ACD/LogD (pH 7.4): 3.31; (5)ACD/BCF (pH 5.5): 193.37; (6)ACD/BCF (pH 7.4): 193.37; (7)ACD/KOC (pH 5.5): 1507.31; (8)ACD/KOC (pH 7.4): 1507.31; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.459; (14)Molar Refractivity: 48.57 cm3; (15)Molar Volume: 177.6 cm3; (16)Polarizability: 19.25×10-24cm3; (17)Surface Tension: 32.6 dyne/cm; (18)Density: 1.256 g/cm3; (19)Flash Point: 91.4 °C; (20)Enthalpy of Vaporization: 44.38 kJ/mol; (21)Boiling Point: 207.5 °C at 760 mmHg; (22)Vapour Pressure: 0.225 mmHg at 25°C.
Uses of Hexanoic acid,2-bromo-, ethyl ester: It can react with acetoacetic acid ethyl ester to produce 2-acetyl-3-butyl-succinic acid diethyl ester. This reaction will need reagent NaOEt, and the menstruum ethanol. The reaction time is 8 hours with heating, and the yield is about 64%.
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You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrC(C(=O)OCC)CCCC
(2)InChI: InChI=1/C8H15BrO2/c1-3-5-6-7(9)8(10)11-4-2/h7H,3-6H2,1-2H3
(3)InChIKey: KOUAQOCYMAENKN-UHFFFAOYAL