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[ CAS No. 10601-80-6 ]

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2D
Chemical Structure| 10601-80-6
Chemical Structure| 10601-80-6
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Product Details of [ 10601-80-6 ]

CAS No. :10601-80-6MDL No. :MFCD00009865
Formula : C9H18O4 Boiling Point : 209.3°C at 760 mmHg
Linear Structure Formula :-InChI Key :N/A
M.W :190.24Pubchem ID :66389
Synonyms :

Computed Properties of [ 10601-80-6 ]

TPSA : 44.8 H-Bond Acceptor Count : 4
XLogP3 : 1 H-Bond Donor Count : 0
SP3 : 0.89 Rotatable Bond Count : 8

Safety of [ 10601-80-6 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 10601-80-6 ]

  • Upstream synthesis route of [ 10601-80-6 ]
  • Downstream synthetic route of [ 10601-80-6 ]

[ 10601-80-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 10601-80-6 ]
  • [ 17356-08-0 ]
  • [ 141-90-2 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 2587,2593
  • 2
  • [ 10601-80-6 ]
  • [ 32955-21-8 ]
Reference: [1] Patent: CN102942565, 2016, B,
  • 3
  • [ 10601-80-6 ]
  • [ 124-42-5 ]
  • [ 109-94-4 ]
  • [ 2134-38-5 ]
Reference: [1] Patent: EP1557411, 2005, A1, . Location in patent: Page/Page column 15
  • 4
  • [ 10601-80-6 ]
  • [ 16777-87-0 ]
YieldReaction ConditionsOperation in experiment
92%
Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 10 - 20℃; for 1 h;
Stage #2: With water In tetrahydrofuran for 2 h;
In the following, tetrahydrofuran (THF) to be used was dehydrated on molecular sieves of 4 angstrom overnight. Inside of a 5 L four-neck flask was substituted with nitrogen gas and 2.2 kg of THF was placed therein, followed by cooling to 10° C. or lower. Then, 50 g of lithium aluminum hydride was placed therein and 250 g of ethyl 3,3-diethoxypropionate was added dropwise so that inner temperature did not exceed 10° C. After completion of the dropwise addition, temperature was elevated to 20° C. and reaction was carried out for 1 hour. After the reaction, 420 g of distilled water was added and the whole was stirred for 2 hours, then filtration was performed through No. 2 filtration paper, and subsequently a cake was washed with 1.1 kg of THF. The filtrate was concentrated at 40° C. to obtain 213 g of crude 3,3-diethoxy-1-propanol (hereinafter 33DEP).Then, 200 g of crude 33DEP was placed in a 5 L four-neck flask and 1 kg of hexane was added thereto, followed by stirring for 1 hour (step (A)). After 1 kg of a 0.1M phosphate buffer (pH 7.5) was added and the whole was stirred for 20 minutes, it was transferred to a 5 L separatory funnel and allowed to stand until it was separated into layers. After an aqueous layer was taken out, a hexane layer was returned to the 5 L four-neck flask and 1 kg of the 0.1M phosphate buffer (pH 7.5) was again added. After stirring for 20 minutes, the whole was again transferred to the 5 L separatory funnel and allowed to stand until it was separated into layers and then an aqueous layer was recovered. The aqueous layer was recovered into the 5 L four-neck flask (step (B)). Then, 2 kg of chloroform was added thereto and, after stirring for 30 minutes, the whole was transferred to the 5 L separatory funnel and allowed to stand for 15 minutes to separate it into layers. A chloroform layer was recovered and an aqueous layer was returned to the 5 L four-neck flask and the same operations were performed with 2 kg of chloroform to recover a chloroform layer (step (C)). Then, the recovered chloroform layer was concentrated at 40° C. using an evaporator and, after evaporation ceased, the solvent was evaporated by bubbling with a minute amount of nitrogen. Thereafter, the product was stirred with 20 g of molecular sieves of 4 angstrom for 5 hours and then filtration was performed to obtain 188 g of 33DEP.Then, 150 g of 33DEP obtained by the above operations was placed in a 300 ml four-neck flask and distillation was started under reduced pressure. A first fraction begun to be distilled at a degree of vacuum of 0.4 kPa, a bath temperature of 38° C., an inner temperature of 36° C., and a column top temperature of 33° C. After the distillation ceased, the bath temperature was gradually elevated and a main fraction begun to be distilled at a degree of vacuum of 0.2 kPa, a bath temperature of 58° C., an inner temperature of 55° C., and a column top temperature of 54° C. Thereafter, distillation was performed so that the column top temperature did not exceed 60° C. to obtain 138 g of the main fraction (step (D)). GC analysis was performed for the obtained main fraction. Results are shown in Table 1.
Reference: [1] Patent: US2012/277477, 2012, A1, . Location in patent: Page/Page column 5
[2] Acta Chemica Scandinavica (1947-1973), 1973, vol. 27, p. 239 - 250
[3] Patent: US4634773, 1987, A,
  • 5
  • [ 10601-80-6 ]
  • [ 3287-99-8 ]
  • [ 100-52-7 ]
  • [ 120533-76-8 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 24, p. 5281 - 5301
  • 6
  • [ 10601-80-6 ]
  • [ 6628-86-0 ]
  • [ 375854-57-2 ]
Reference: [1] Journal of Organic Chemistry, 2010, vol. 75, # 10, p. 3488 - 3491
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