[ CAS No. 3047-32-3 ] {[proInfo.proName]}

Name: 3047-32-3|(3-Ethyloxetan-3-yl)methanol|98%
Brand: Ambeed
SKU: A136980
Price: 5.0 USD
Availability: InStock
Rating: 92 (32 reviews)

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

DV 2D 3D

3d Animation Molecule Structure of 3047-32-3

Structure of 3047-32-3 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 3047-32-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 3047-32-3 ]

SDS Specification

Alternatived Products of [ 3047-32-3 ]

Product Details of [ 3047-32-3 ]

CAS No. :	3047-32-3	MDL No. :	MFCD00190143
Formula :	C₆H₁₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UNMJLQGKEDTEKJ-UHFFFAOYSA-N
M.W :	116.16	Pubchem ID :	76444
Synonyms :

Calculated chemistry of [ 3047-32-3 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.83
TPSA :	29.46 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	0.76

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.54
Solubility :	33.4 mg/ml ; 0.287 mol/l
Class :	Very soluble
Log S (Ali) :	-0.36
Solubility :	51.1 mg/ml ; 0.44 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	11.4 mg/ml ; 0.0984 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Safety of [ 3047-32-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 3047-32-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 3047-32-3 ]
Downstream synthetic route of [ 3047-32-3 ]

[ 3047-32-3 ] Synthesis Path-Upstream 1~7

1
[ 77-99-6 ]
[ 3047-32-3 ]

Yield	Reaction Conditions	Operation in experiment
64.7%	With potassium hydroxide; Diethyl carbonate In ethanol for 2 h; Reflux	100g, diethyl carbonate 132g, potassium hydroxide 0.25g, bottle and ethanol 10 ml is added during the reaction. After heating at reflux for 2 hours, under atmospheric pressure, 150 °C by distillation in the greater part of the solvent is removed, a crude product is obtained. Furthermore, in a vacuum distillation is, for the purification of the crude product is obtained. 120 °C and 0.1torr compd. a1 (colorless liquid) is under a pressure, which is collected by the yield 64.7percent. Next, 82g compd. a1,pyridine 111g, and dichlomethane 400 ml bottles which are added to the reaction. The mixture is stirred under nitrogen, then cooled to 5° C -0 °C. 4-bromobenzoyl chloride in 200 ml of dichlomethane soln.of, 0 ° C-5 ° C during the reaction of the drop in the bottle. After completion of the addition, reaction bottle is warmed to room temperature, the stirring time is 8, the bottle 500 ml of water is added during the reaction, which is 5 min. The organic layer is collected, 100 ml of the water layer is extracted using dichlomethane 2 times. The organic layer is collected, in order to adjust the pH value to 7 in about 100 ml of the salt water. Next, an organic layer is collected, 20g is 30 minutes of drying with anhydrous sodium sulfate, then filtered. In order to obtain compd. a2, somas conc. under reduced pressure, the petroleum ether and ethyl acetate (9:1) [...] purified by using a flat, it is further chilled in ethanol recrystallization, 68.7percent yield. The purity of compd. a2 (gas chromatography (GC) analysis by a) is, at 98.109percent, and, the melting point (mp) compd. a2,50.63 ° C-52.56 ° C.

Reference： [1] Polymer, 2011, vol. 52, # 25, p. 5716 - 5722
[2] Patent: JP2016/29040, 2016, A, . Location in patent: Paragraph 0036; 0037
[3] Patent: US5057504, 1991, A,
[4] Organic Process Research and Development, 2001, vol. 5, # 6, p. 568 - 571

2
[ 77-99-6 ]
[ 105-58-8 ]
[ 3047-32-3 ]

Reference： [1] Patent: DE950850, 1954, ,
[2] Journal of the American Chemical Society, 1957, vol. 79, p. 3455
[3] Patent: US5463084, 1995, A,
[4] Patent: DE950850, 1954, ,

3
[ 77-99-6 ]
[ 3047-32-3 ]
[ 65282-19-1 ]
[ 23235-61-2 ]

Reference： [1] Organic Process Research and Development, 2001, vol. 5, # 6, p. 568 - 571

4
[ 77-99-6 ]
[ 616-38-6 ]
[ 3047-32-3 ]

Reference： [1] Patent: US6593479, 2003, B2,

5
[ 503-30-0 ]
[ 124-38-9 ]
[ 3047-32-3 ]

Reference： [1] Green Chemistry, 2010, vol. 12, # 8, p. 1376 - 1379

6
[ 77-99-6 ]
[ 105-58-8 ]
[ 3047-32-3 ]

Reference： [1] Macromolecules, 2003, vol. 36, # 11, p. 3861 - 3873

7
[ 77-99-6 ]
[ 3047-32-3 ]
[ 65282-19-1 ]

Reference： [1] Organic Process Research and Development, 2001, vol. 5, # 6, p. 568 - 571

[ 3047-32-3 ] Synthesis Path-Downstream 1~88

1
[ 77-99-6 ]
[ 105-58-8 ]
[ 3047-32-3 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide;	EXAMPLE 1 3-Ethyl-3-hydroxymethyloxetane Into a 150 mL round bottom flask fitted with a magnetic stirrer, thermometer, condenser, distillation head and receiver were placed a mixture of 67.0 g (0.5 mol) trimethylolpropane, 59.0 g (0.5 mol) of diethyl carbonate and 0.05 g of potassium hydroxide dissolved in 2 mL of absolute alcohol. The mixture was refluxed until the pot temperature was below 105° C. and then distilled keeping the head temperature at 76°-78° C. Distillation was continued until the pot temperature was 145° C. Then, the pressure was reduced gradually to 15 mm Hg maintaining the pot temperature at 140°-150° C. Upon heating above 180° C., carbon dioxide evolution was rapid and most of the product distilled at 100°-160° C. Redistillation through an efficient column gave 43.9 g of 3-ethyl-3-hydroxymethyloxetane (yield: 76percent, b.p.:114°-115° C. at 16 mm Hg).

Reference： [1]Journal of the American Chemical Society,1957,vol. 79,p. 3455
[2]Patent: US5463084,1995,A
[3]Patent: DE950850,1954,

2
[ 110-91-8 ]
[ 3047-32-3 ]
[ 41987-91-1 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1973,p. 365 - 374

3
[ 3047-32-3 ]
[ 2439-55-6 ]
[ 41987-83-1 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1973,p. 365 - 374

4
[ 3047-32-3 ]
[ 917-61-3 ]
[ 25451-60-9 ]

Reference： [1]Journal of Medicinal Chemistry,1969,vol. 12,p. 462 - 472

5
[ 3047-32-3 ]
[ 111-92-2 ]
[ 41987-88-6 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1973,p. 365 - 374

6
[ 3047-32-3 ]
[ 124-40-3 ]
[ 25941-41-7 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1973,p. 365 - 374

7
[ 3047-32-3 ]
[ 109-89-7 ]
[ 26102-95-4 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1973,p. 365 - 374

8
[ 3047-32-3 ]
[ 32321-45-2 ]

Yield	Reaction Conditions	Operation in experiment
90%	With hydrogen bromide; In tetrahydrofuran; water; at 25℃; for 5h;	Example 2: Synthesis of ethyl vinyl sulfone carbonate monomer Ethyl vinyl sulfone carbonate monomer (VSEC) was also synthesized in four steps (Scheme 2). To a stirred solution of 3-ethyl-3-oxetanemethanol (5.8 g, 50 mmol) in THF (100 mL) was dropwise added HBr (40percent, 20 mL). The reaction mixture was allowed to warm to 25 °C and stirred for 5 h. The reaction mixture was then diluted with H20 (150 mL) and extracted with diethyl ether (4 chi 150 mL). The organic phase was dried over anhydrous MgS04 and concentrated to give the desired product (bromo-diol) as a white solid (8.82 g, 90percent).

Reference： [1]Patent: WO2013/4296,2013,A1 .Location in patent: Page/Page column 18
[2]Polymer,2011,vol. 52,p. 5716 - 5722
[3]Justus Liebigs Annalen der Chemie,1973,p. 365 - 374

9
[ 3047-32-3 ]
[ 41988-09-4 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1973,p. 365 - 374
[2]Patent: WO2013/4296,2013,A1

10
[ 3047-32-3 ]
[ 16081-43-9 ]

Reference： [1]Polymer,2011,vol. 52,p. 5716 - 5722
[2]Justus Liebigs Annalen der Chemie,1973,p. 365 - 374
[3]Journal of Medicinal Chemistry,1969,vol. 12,p. 462 - 472

11
[ 3047-32-3 ]
[ 32321-46-3 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1973,p. 365 - 374

12
[ 3047-32-3 ]
[ 98485-37-1 ]

Yield	Reaction Conditions	Operation in experiment
82.3%	With pyridinium chlorochromate; In dichloromethane; at 20℃; for 5h;	Step 1 3-Ethyloxetane-3-carbaldehyde A solution of (3-ethyloxetan-3-yl)methanol (5.0 g, 43.0 mmol) in 60 ml of dichloromethane was added dropwise to a mixture of pyridinium chlorochromate (14.85 g, 68.9 mmol) and celite (4.30 g) in 200 ml of dichloromethane. The reaction medium was stirred at ambient temperature for 5 hours. The reaction medium was filtered on 70 g of silica and eluted with dichloromethane. The organic phases were combined and concentrated. 4.0 g of the expected product were obtained in the form of a pale green oil. Yield=82.3percent.

Reference： [1]Patent: US2014/309208,2014,A1 .Location in patent: Paragraph 0130
[2]Journal of Agricultural and Food Chemistry,1993,vol. 41,p. 1114 - 1117

Yield	Reaction Conditions	Operation in experiment
	SI-100L;Reactivity;	Examples 11-18 and Comparative Examples 2-3 (a stability test of oxetane); 10g of each of 3-ethyl-3-(4-hydroxybutyl)oxymethyloxetane (HBOX) synthesized in Example 1, 3-ethyl-3-(3-hydroxypropyl)oxymethyloxetane (HPROX) synthesized in Example 4, 3-ethyl-3-(2-hydroxyethyloxyethyl)oxymethyloxetane (HEOEOX) synthesized in Example 6, 3-ethyl-3-(2,3-dihydroxypropyl)oxymethyloxetane (DHPOX) synthesized in Example 7 and 3-ethyl-3-hydroxymethyloxetane (hereinafter, referred to as EHO) which is a publicly known compound, was charged into a glass sample tube of an inner volume of 30 ml, and a cationic polymerization catalyst (SI-100L or SI-110L manufactured by SANSHIN CHEMICAL INDUSTRY CO., LTD.) (0.1 g) was added into the tube. The content of the tube was intimately mixed and left at room temperature. A state of each oxetane in each elapsed time was visually observed. The results are shown in Table 2.
	SI-110L;Reactivity;	Examples 11-18 and Comparative Examples 2-3 (a stability test of oxetane); 10g of each of 3-ethyl-3-(4-hydroxybutyl)oxymethyloxetane (HBOX) synthesized in Example 1, 3-ethyl-3-(3-hydroxypropyl)oxymethyloxetane (HPROX) synthesized in Example 4, 3-ethyl-3-(2-hydroxyethyloxyethyl)oxymethyloxetane (HEOEOX) synthesized in Example 6, 3-ethyl-3-(2,3-dihydroxypropyl)oxymethyloxetane (DHPOX) synthesized in Example 7 and 3-ethyl-3-hydroxymethyloxetane (hereinafter, referred to as EHO) which is a publicly known compound, was charged into a glass sample tube of an inner volume of 30 ml, and a cationic polymerization catalyst (SI-100L or SI-110L manufactured by SANSHIN CHEMICAL INDUSTRY CO., LTD.) (0.1 g) was added into the tube. The content of the tube was intimately mixed and left at room temperature. A state of each oxetane in each elapsed time was visually observed. The results are shown in Table 2.

Yield	Reaction Conditions	Operation in experiment
		Examples of compounds of the general formula (1) are:3-methyl-3-hydroxymethyloxetane,3-ethyl-3-hydroxymethyloxetane,3-propyl-3-hydroxymethyloxetane,3-butyl-3-hydroxymethyloxetane,3-pentyl-3-hydroxymethyloxetane,3-hexyl-3-hydroxymethyloxetane,3-heptyl-3-hydroxymethyloxetane,

15
[ 77-99-6 ]
[ 105-58-8 ]
ethanolic KOH-solution [ No CAS ]
[ 3047-32-3 ]

Reference： [1]Journal of the American Chemical Society,1957,vol. 79,p. 3455

16
[ 3047-32-3 ]
[ 106-89-8 ]
[ 15957-34-3 ]

Reference： [1]Macromolecules,2003,vol. 36,p. 1522 - 1525

17
[ 3047-32-3 ]
[ 75-44-5 ]
C₇H₁₁ClO₃ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 5049 - 5056

18
[ 3047-32-3 ]
polymer, M_n 5425 Da, PDI 1.33, degree of branching 9 percent; monomer(s): 3-ethyl-3-(hydroxymethyl)oxetane [ No CAS ]