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16777-87-0

16777-87-0 Structure

16777-87-0 Structure
IdentificationBack Directory
[Name]

3,3-DIETHOXY-1-PROPANOL
[CAS]

16777-87-0
[Synonyms]

3,3-diethoxypropanol
3,3-DIETHOXY-1-PROPANOL
3,3-Diethoxy-propan-1-ol
1-Propanol, 3,3-diethoxy-
3,3-Diethoxy-1-propanol 98%
[Molecular Formula]

C7H16O3
[MDL Number]

MFCD00074850
[MOL File]

16777-87-0.mol
[Molecular Weight]

148.2
Chemical PropertiesBack Directory
[Boiling point ]

90-93 °C14 mm Hg(lit.)
[density ]

0.941 g/mL at 25 °C(lit.)
[refractive index ]

n20/D 1.421(lit.)
[Fp ]

196 °F
[storage temp. ]

Inert atmosphere,2-8°C
[solubility ]

Chloroform (Slightly), Methanol (Slightly)
[form ]

Liquid
[pka]

15.05±0.10(Predicted)
[color ]

Clear colorless
[InChI]

InChI=1S/C7H16O3/c1-3-9-7(5-6-8)10-4-2/h7-8H,3-6H2,1-2H3
[InChIKey]

ASERXEZXVIJBRO-UHFFFAOYSA-N
[SMILES]

C(O)CC(OCC)OCC
[LogP]

0.789 (est)
Safety DataBack Directory
[WGK Germany ]

3
[HS Code ]

29094980
[Storage Class]

10 - Combustible liquids
Hazard InformationBack Directory
[Uses]

3,3-Diethoxy-1-propanol was used in the synthesis of α-acetal-poly(ethylene glycol) via reaction with potassium napthalide and ethylene oxide inside an UniLab Glovebox.
[Synthesis]

Ethyl 3,3-Diethoxypropionate

10601-80-6

3,3-DIETHOXY-1-PROPANOL

16777-87-0

Tetrahydrofuran (THF) was dehydrated through 4Å molecular sieves overnight and set aside. Under nitrogen protection, 2.2 kg of dehydrated THF was added to a 5 L four-necked flask and cooled to below 10 °C. 50 g of lithium aluminum hydride was slowly added, followed by dropwise addition of 250 g of ethyl 3,3-diethoxypropionate, controlling the internal temperature not to exceed 10 °C. After the dropwise addition was completed, the temperature was raised to 20°C and the reaction was carried out for 1 hour. After completion of the reaction, 420 g of distilled water was added and stirred for 2 h. The filtrate was filtered through No. 2 filter paper and the cake was washed with 1.1 kg of THF. The filtrate was concentrated at 40 °C to give 213 g of crude 3,3-diethoxy-1-propanol (abbreviated as 33DEP). 200g of crude 33DEP was taken in a 5L four-necked flask, 1kg of hexane was added and stirred for 1 hour (Step A). Add 1kg of 0.1M phosphate buffer (pH 7.5), stir for 20 minutes and transfer to a 5L separatory funnel and leave to stratify. After separating the aqueous layer, the hexane layer was returned to the flask and the aqueous layer was recovered by repeating the addition of 1 kg of 0.1 M phosphate buffer (pH 7.5), stirring for 20 minutes, and again transferring to a partitioning funnel for stationary partitioning (Step B). The combined aqueous layer was transferred back to a 5L four-necked flask, 2kg of chloroform was added, stirred for 30 minutes, transferred to a 5L partition funnel and left to stratify for 15 minutes. The chloroform layer was recovered and the aqueous layer was repeated once with 2 kg chloroform extraction and the chloroform layers were combined (Step C). The chloroform layer was concentrated at 40°C and residual solvent was removed by nitrogen bubbling. 20g of 4Å molecular sieve was added and filtered after stirring for 5 h to give 188 g of 33DEP. 150 g of 33DEP was taken in a 300 mL four neck flask and subjected to reduced pressure distillation. The first fraction was collected at 0.4 kPa, bath temperature of 38°C, internal temperature of 36°C, and temperature at the top of the tower of 33°C. Subsequently, the bath temperature was gradually increased, and the main fraction was collected at 0.2 kPa, bath temperature of 58 °C, internal temperature of 55 °C, and temperature of the top of the tower of 54 °C, and the temperature of the top of the tower was controlled not to exceed 60 °C, and finally 138 g of the main fraction was obtained (Step D). The main fraction was analyzed by GC and the results are shown in Table 1.

[References]

[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
Spectrum DetailBack Directory
[Spectrum Detail]

3,3-DIETHOXY-1-PROPANOL(16777-87-0)1HNMR
3,3-DIETHOXY-1-PROPANOL(16777-87-0)FT-IR
3,3-DIETHOXY-1-PROPANOL(16777-87-0)Raman
3,3-DIETHOXY-1-PROPANOL(16777-87-0)IR
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