4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
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![4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/f33077a1e2f94524844b8693216acee6.png "4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane")
4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
structure -
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CAS No:
57280-22-5
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Formula:
C7H12O3
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Chemical Name:
4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
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Synonyms:
3,5,8-Trioxabicyclo[5.1.0]octane,4,4-dimethyl-;4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane;2249925-25-3
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CAS No:
Safety Information
26-36/37-24/25
Xi
P261, P264, P272, P280, P302+P352, P305+P351+P338, P321, P333+P313, P337+P313, P363, P501
H317
|Warning|H317: May cause an allergic skin reaction [Warning Sensitization, Skin]|P261, P264, P272, P280, P302+P352, P305+P351+P338, P321, P333+P313, P337+P313, P363, and P501|H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]|Aggregated GHS information provided by 6 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|Aggregated GHS information provided by 25 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane Use and Manufacturing
1) To the reaction vessel was charged 1810 kg of compound A-3, 1730 kg of acetonitrile, 1480 kg of methanol and 1920 kgOf water, then add 15. lkg of disodium hydrogen phosphate; stirring heating reaction solution;(3) The reactor was charged with 1990 kg of 27percent hydrogen peroxide, and 1M aqueous sodium hydroxide solution 1086 kg, temperature control60-80 ° C; the reaction process to control the pH value of 7-9.5; reaction reactor in the reactor for 8 to 9 hours after stirring to room temperature;(5) In the reaction kettle, 2880kg of saturated brine and 6335kg of methylene chloride were added in this order, and the organic phase was stirred and separated into organic phase. 4010kg of sodium sulfite solution was added. The organic phase was stirred and dried, (2) After drying, the organic phase was filtered and the solvent was distilled off at 40 ° C to obtain crude compound of compound A.(3) The crude compound A was distilled under reduced pressure to give the product A (1820 kg, total yield: 85.2percent). The purity of the obtained Compound A showed that the purity of the compound A was 99.6percent or more.To a solution of 6 (10.0 g, 78 mmol) in DCM (400 mL) m-CPBA (27.0 g, 156 mmol) and finely powdered Na2HPO4 (12.7 g, 90 mmol) were added under argon. The reaction mixture was stirred at room temperature for 18 h, and was then chilled to 0 °C. The precipitate was removed by filtration through Celite, and the filtrate was washed sequentially with sat. NaHCO3 (150 mL), sat. Na2S2O3 (150 mL), and then brine. The organic phase was then dried over MgSO4 and concentrated in vacuo. The crude product was purified by column chromatography(EtOAc/hexane 5percent to 30percent) to afford 7 as a pale yellow oil (9.6 g, 85percent). Rf = 0.21 (EtOAc/hexane 20percent); 1H NMR (400 MHz, CDCl3): δ 4.06-3.96 (4H, m, H-2 and H-21), 3.21-3.18 (2H, m, H-1), 1.38 (3H, s, H-4 or H-5), 1.32 (3H, s, H-4 or H-5) ppm; 13C NMR (101 MHz, CDCl3): δ102.2 (1C, C-3), 60.0 (2C, C-2), 56.4 (2C, C-1), 24.7 (1C, C-4 or C-5), 23.4 (1C, C-4 or C-5) ppm; Data matches literatureA. D. C. B.
Computed Properties
Molecular Weight:144.17
XLogP3:0.2
Hydrogen Bond Acceptor Count:3
Exact Mass:144.078644241
Monoisotopic Mass:144.078644241
Topological Polar Surface Area:31
Heavy Atom Count:10
Complexity:130
Undefined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
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