Octanoic acid, 8-bromo-, ethyl ester
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Octanoic acid, 8-bromo-, ethyl ester
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CAS No:
29823-21-0
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Formula:
C10H19BrO2
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Chemical Name:
Octanoic acid, 8-bromo-, ethyl ester
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Synonyms:
Octanoic acid,8-bromo-,ethyl ester;Caprylic acid,η-bromo-,ethyl ester;Ethyl 8-bromooctanoate;8-Bromocaprylic acid ethyl ester;NSC 100182;8-Bromooctanoic acid ethyl ester
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CAS No:
Octanoic acid, 8-bromo-, ethyl ester Basic Attributes
251.16
251.16
1312995-182-4
100182
DTXSID10295187
2915900090
Characteristics
26.3
3.3
1.2±0.1 g/cm3
120-123 °C @ Press: 3 Torr
139.5±13.0 °C
1.463
0.00831mmHg at 25°C
Safety Information
IRRITANT
Xi
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Octanoic acid, 8-bromo-, ethyl ester Use and Manufacturing
To a solution of 8-bromooctanoic acid (5.0 g, 22 mmol) in ethanol (100 ML) was added H2SO4 (0.36 ML, 7.5 mmol) and the reaction was heated to reflux with stirring for 3 h.The crude reaction mixture was cooled to room temperature and washed H2O (100 ML), sat. NaHCO3 (2*100 ML), H2O (100 ML), dried MgSO4, and evaporated to dryness to afford a clear oil (5.5 g, 98percent yield). To a solution of monodispersed 8-bromooctanoic acid (5.0 g, 22 mmol) in ethanol (100 mL) was added H2SO4 (0.36 mL, 7.5 mmol) and the reaction was heated to reflux with stirring for 3 h. The crude reaction mixture was cooled to room temperature and washed H2O (100 mL), sat. NaHCO3 (2.x.100 mL), H2O (100 mL), dried MgSO4, and evaporated to dryness to afford a clear oil 11 (5.5 g, 98percent yield).To a solution of 8-bromooctanoic acid (0.20 g, 0.89 mmol), DMAP (0.12 g, 0.99 mmol), and ethanol (0.05 g, 0.99 mmol) in methylene chloride (20 mL) was added EDCI (0.19 g, 0.99 mmol) at room temperature. After stirring for 12 h, the reaction mixture was washed with 1 N NaOH aqueous solution (15 mL) and water (30 mL), and the organic layer was dried over Na(4) To an ice-salt-cooled solution of 10 g (45 mmol) of 8-bromooctanoic acid in 180 mL of ethanol is added slowly 9 mL of acetyl chloride (127 mmol) under Ar. The resulting mixture was stirred for 20 min before removing the cooling bath. The solution is allowed to stand overnight at room temperature (20 h). Solvent was removed under reduced pressure. The residual oil was dissolved in hexanes (200 mL) and washed with dilute sodium bicarbonate twice (2 x 70 mL). The aqueous phase was extracted with hexanes (100 mL). The combined organic solution was washed with brine (2 x 70 mL), dried over sodium sulfate, filtered and concentrated to give a corlorless oil (10.49 g, 41.8 mmol, 93percent).
Computed Properties
Molecular Weight:251.16
XLogP3:3.3
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:9
Exact Mass:250.05684
Monoisotopic Mass:250.05684
Topological Polar Surface Area:26.3
Heavy Atom Count:13
Complexity:126
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Octanoic acid, 8-bromo-, ethyl ester
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