[ CAS No. 5694-68-8 ] {[proInfo.proName]}

Name: 5694-68-8|(1,3-Dioxolan-2-yl)methanol|95%
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2D 3D

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Quality Control of [ 5694-68-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 5694-68-8 ]

SDS Specification

Alternatived Products of [ 5694-68-8 ]

Product Details of [ 5694-68-8 ]

CAS No. :	5694-68-8	MDL No. :	MFCD08062572
Formula :	C₄H₈O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZAGUSKAXELYWCE-UHFFFAOYSA-N
M.W :	104.10	Pubchem ID :	294864
Synonyms :

Calculated chemistry of [ 5694-68-8 ]

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.56
TPSA :	38.69 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) :	-10.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	-4.74
Log Po/w (WLOGP) :	-0.65
Log Po/w (MLOGP) :	-1.05
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	-0.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.57
Solubility :	38400.0 mg/ml ; 369.0 mol/l
Class :	Highly soluble
Log S (Ali) :	4.56
Solubility :	3740000.0 mg/ml ; 35900.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.28
Solubility :	199.0 mg/ml ; 1.91 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Safety of [ 5694-68-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 5694-68-8 ]

* 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 [ 5694-68-8 ]
Downstream synthetic route of [ 5694-68-8 ]

[ 5694-68-8 ] Synthesis Path-Upstream 1~8

1
[ 71516-48-8 ]
[ 5694-68-8 ]

Yield	Reaction Conditions	Operation in experiment
97.3%	With hydrogen In methanol at 20℃; for 15 h;	(66b) 1,3-dioxolan-2-ylmethanol To a methanol (100 ml) solution of 2-((benzyloxy)methyl)-1,3-dioxolane (3.01 g, 15.5 mmol) obtained in the step (66a) above, palladium hydroxide (20 wt. percent Pd (dry basis) on carbon, wet (water max. 50percent))(300 mg) was added and the mixture was stirred in a hydrogen atmosphere at room temperature for 15 hours. The reaction vessel was purged with nitrogen and a catalyst was removed by filtration through celite, and then, washed with methanol. The filtrate was concentrated and dried under reduced pressure to obtain the title compound (1.57 g, 97.3percent yield) as a light yellow oil. ¹H NMR(400 MHz, CDCl₃) δppm; 1.89(1H, br s), 3.66-3.72(2H, m), 3.88-4.08(4H, m), 5.01(1H, t, J=3 Hz).

Reference： [1] Patent: US2007/10542, 2007, A1, . Location in patent: Page/Page column 82

2
[ 201230-82-2 ]
[ 5694-68-8 ]
[ 71-23-8 ]
[ 64-17-5 ]
[ 107-21-1 ]

Reference： [1] Journal of the American Chemical Society, 1981, vol. 103, # 1, p. 136 - 141

3
[ 107-21-1 ]
[ 141-46-8 ]
[ 5694-68-8 ]

Reference： [1] Patent: WO2010/3931, 2010, A1, . Location in patent: Page/Page column 12

4
[ 107-21-1 ]
[ 5694-68-8 ]

Reference： [1] Organic and Biomolecular Chemistry, 2017, vol. 15, # 13, p. 2817 - 2822
[2] Patent: US2140938, 1936, ,

5
[ 2568-30-1 ]
[ 5694-68-8 ]

Reference： [1] Monatshefte fuer Chemie, 1946, vol. 76, p. 65,76

6
[ 96430-26-1 ]
[ 5694-68-8 ]
[ 1707-03-5 ]

Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1990, vol. 109, # 2, p. 55 - 58

7
[ 107-21-1 ]
[ 646-06-0 ]
[ 497-26-7 ]
[ 5694-68-8 ]
[ 64-18-6 ]
[ 64-19-7 ]

Reference： [1] Journal fuer Praktische Chemie/Chemiker-Zeitung, 1994, vol. 336, # 4, p. 307 - 310

8
[ 646-06-0 ]
[ 50-00-0 ]
[ 5694-68-8 ]
[ 628-35-3 ]
[ 31144-13-5 ]
[ 39239-93-5 ]
[ 107-21-1 ]
[ 141-46-8 ]

Reference： [1] Journal of Organic Chemistry, 1987, vol. 52, # 15, p. 3243 - 3246

[ 5694-68-8 ] Synthesis Path-Downstream 1~19

1
[ 5694-68-8 ]
[ 122-04-3 ]
4-nitro-benzoic acid-[1,3]dioxolan-2-ylmethyl ester [ No CAS ]

Reference： [1]Monatshefte fur Chemie,1946,vol. 76,p. 65,76

2
[ 5694-68-8 ]
[ 99-33-2 ]
3,5-dinitro-benzoic acid-[1,3]dioxolan-2-ylmethyl ester [ No CAS ]

Reference： [1]Monatshefte fur Chemie,1946,vol. 76,p. 65,76

3
[ 2568-30-1 ]
[ 5694-68-8 ]

Reference： [1]Monatshefte fur Chemie,1946,vol. 76,p. 65,76

4
[ 107-21-1 ]
[ 5694-68-8 ]

Reference： [1]Organic and Biomolecular Chemistry,2017,vol. 15,p. 2817 - 2822
[2]Patent: US2140938,1936,

5
[ 646-06-0 ]
[ 50-00-0 ]
[ 5694-68-8 ]
[ 628-35-3 ]
[ 31144-13-5 ]
[ 39239-93-5 ]
[ 107-21-1 ]
[ 141-46-8 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 3243 - 3246

6
[ 5694-68-8 ]
[ 1079-66-9 ]
[ 73785-74-7 ]

Reference： [1]Journal of the American Chemical Society,1985,vol. 107,p. 4032 - 4037

7
[ 5694-68-8 ]
[ 107-21-1 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 3243 - 3246

8
[ 96430-26-1 ]
[ 5694-68-8 ]
[ 1707-03-5 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1990,vol. 109,p. 55 - 58

9
[ 201230-82-2 ]
[ 5694-68-8 ]
[ 71-23-8 ]
[ 64-17-5 ]
[ 107-21-1 ]

Reference： [1]Journal of the American Chemical Society,1981,vol. 103,p. 136 - 141

10
[ 107-21-1 ]
[ 646-06-0 ]
[ 497-26-7 ]
[ 5694-68-8 ]
[ 64-18-6 ]
[ 64-19-7 ]

Reference： [1]Journal fur Praktische Chemie - Chemiker-Zeitung,1994,vol. 336,p. 307 - 310

Yield	Reaction Conditions	Operation in experiment
7.5 g (64%)		(a) 2-(2-Hydroxymethyl)-1,3-dioxolane Dowex MSA-1 (90 g, carbonate form) and 2-(2-bromoethyl)-1,3-dioxolane (18.1 g, 100 mmol) were refluxed in benzene (250 ml) for 5 hours. The resin was filtered off, washed with dichloromethane (200 ml) and methanol (500 ml). The organic solvents were evaporated and the 2-(2-hydroxyethyl)-1,3-dioxolane distilled as a colourless oil. Yield 7.5 g (64percent). B.p. 150° C. (80 mm Hg). The structure was confirmed by 1 H NMR and 13 C NMR.

12
[ 71516-48-8 ]
[ 5694-68-8 ]

Yield	Reaction Conditions	Operation in experiment
97.3%	With hydrogen;palladium(II) hydroxide/carbon; In methanol; at 20℃; for 15h;	(66b) 1,3-dioxolan-2-ylmethanol To a methanol (100 ml) solution of 2-((benzyloxy)methyl)-1,3-dioxolane (3.01 g, 15.5 mmol) obtained in the step (66a) above, palladium hydroxide (20 wt. percent Pd (dry basis) on carbon, wet (water max. 50percent))(300 mg) was added and the mixture was stirred in a hydrogen atmosphere at room temperature for 15 hours. The reaction vessel was purged with nitrogen and a catalyst was removed by filtration through celite, and then, washed with methanol. The filtrate was concentrated and dried under reduced pressure to obtain the title compound (1.57 g, 97.3percent yield) as a light yellow oil. 1H NMR(400 MHz, CDCl3) deltappm; 1.89(1H, br s), 3.66-3.72(2H, m), 3.88-4.08(4H, m), 5.01(1H, t, J=3 Hz).

Reference： [1]Patent: US2007/10542,2007,A1 .Location in patent: Page/Page column 82

13
[ 107-21-1 ]
[ 141-46-8 ]
[ 5694-68-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In water; at 20℃; for 1h;	In a four necked round-bottomed glass reactor, equipped with magnetic stirrer, thermometer, condenser maintained at -75°C (dry ice-lsopropyl alcohol) and two addition funnels, 60 g of glycol aldehyde (1.0 mol) and 62 g of ethylene glycol (1.0 mol) were loaded, followed by 10 g of 37percent HCI water solution (0.10 mol HCI) at room temperature; after 1 hour under stirring, the formation of cyclic acetal (G) was complete; the reactor was thus cooled to 0°C with an ice water bath, then a solution of 44 g (1.1 mol) of NaOH (s) and 44 ml of distilled water H2O was added in half an hour. After a slight exothermicity, at 0°C, 216 g (1.0 mmol) of (A) were slowly added. At the end of the addition, the reaction mixture was allowed to reach 20°C, and stirred for another 2 hours. The crude mixture was extracted three times with tetrahydrofuran (THF). The combined THF extracts were dehydrated with MgSO4, filtered and fractionally distilled, collecting 247 g of the partially hydrogenated ether (H) (yield 77percent mol). The aldehyde group of adduct (H) was deprotected (quantitatively) obtaining the corresponding aldehyde (J) by hydrolysis in acidic conditions (diluted HCI).

Reference： [1]Patent: WO2010/3931,2010,A1 .Location in patent: Page/Page column 12

14
[ 5694-68-8 ]
[ 10493-43-3 ]
[ 1204319-13-0 ]

Yield	Reaction Conditions	Operation in experiment
77%		In a four necked round-bottomed glass reactor, equipped with magnetic stirrer, thermometer, condenser maintained at -75°C (dry ice-lsopropyl alcohol) and two addition funnels, 60 g of glycol aldehyde (1.0 mol) and 62 g of ethylene glycol (1.0 mol) were loaded, followed by 10 g of 37percent HCI water solution (0.10 mol HCI) at room temperature; after 1 hour under stirring, the formation of cyclic acetal (G) was complete; the reactor was thus cooled to 0°C with an ice water bath, then a solution of 44 g (1.1 mol) of NaOH (s) and 44 ml of distilled water H2O was added in half an hour. After a slight exothermicity, at 0°C, 216 g (1.0 mmol) of (A) were slowly added. At the end of the addition, the reaction mixture was allowed to reach 20°C, and stirred for another 2 hours. The crude mixture was extracted three times with tetrahydrofuran (THF). The combined THF extracts were dehydrated with MgSO4, filtered and fractionally distilled, collecting 247 g of the partially hydrogenated ether (H) (yield 77percent mol). The aldehyde group of adduct (H) was deprotected (quantitatively) obtaining the corresponding aldehyde (J) by hydrolysis in acidic conditions (diluted HCI).

Reference： [1]Patent: WO2010/3931,2010,A1 .Location in patent: Page/Page column 12

15
[ 5694-68-8 ]
[ 24700-80-9 ]
[ 1276099-28-5 ]

Yield	Reaction Conditions	Operation in experiment
62%	With sodium hydride; In diethyl ether; at 0℃; for 2.5h;Inert atmosphere;	Compound 5 (296 mg, 1.0 mmol) and <strong>[5694-68-8]1,3-dioxolane-2-methanol</strong> (<strong>[5694-68-8]hydroxyacetaldehyde ethylene acetal</strong>, 150 mg, 1.44 mmol) dissolved in anhydrous diethylether (5 mL) were treated with sodium hydride (60percent, 60 mg, 1.5 mmol) under nitrogen at 0 °C. After 2.5 h workup as for 8 followed by flash chromatography (pet. ether/ethyl acetate 5:1) gave 16: 200 mg (62percent) as a yellow solid; mp 63-64 °C.1H NMR (400 MHz, CDCl3) delta=7.18 (s, 1H, Ar-OH); 5.10 (t, 1H, CH-5c); 4.78 (s, 2H, CH2-5a); 4.05-3.91 (m, 4H, OCH2-dioxolane); 3.63 (d, 2H, CH2-5b); 2.65 (m, 2H, CH2-4); 2.16, 2.10 (s, 6H, CH3-7a and -8a); 1.76 (m, 2H, CH2-3); 1.28 (s, 6H, CH3-2a, -2a'); J5b,c=3.6 Hz. EI-MS: 322 (M+). Anal. Calcd for C18H26O5(322.4): C, 67.06; H, 8.13. Found: C, 67.04; H, 8.32.

Reference： [1]Tetrahedron,2011,vol. 67,p. 1654 - 1664

16
[ 5694-68-8 ]
[ 817160-11-5 ]
C₂₃H₃₂N₂O₇SSi [ No CAS ]

Reference： [1]Magnetic Resonance in Chemistry,2016,vol. 54,p. 760 - 770

17
[ 5694-68-8 ]
C₂₅H₃₄N₂O₃SSi [ No CAS ]
C₂₉H₄₀N₂O₅SSi [ No CAS ]

Reference： [1]Magnetic Resonance in Chemistry,2016,vol. 54,p. 760 - 770

18
[ 5694-68-8 ]
[ 100-39-0 ]
[ 71516-48-8 ]

Reference： [1]ChemMedChem,2018,vol. 13,p. 199 - 206

19
[ 5694-68-8 ]
[ 103626-03-5 ]
C₁₁H₁₆N₂O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tributylphosphine; di-isopropyl azodicarboxylate; In tetrahydrofuran; at 20 - 70℃;	To the mixture of <strong>[103626-03-5]ethyl 3-hydroxy-1-methyl-pyrazole-4-carboxylate</strong> (200.0 mg, 1.18 mmol) and 1,3-dioxolan-2-ylmethanol (159 mg, 1.53 mmol) in THF (5.0 mL) at room temperature was added tri-N-butylphospine (309 mg, 1.53 mmol) followed by diisopropyl azodicarboxylate (309 mg, 1.53 mmol) dropwise. The resulting mixture was stirred at room temperature for 3 hours and then heated at 70 C. for overnight. The reaction was cooled to room temperature, concentrated, purified by combiflash (12 g silica gel, 0-50% EtOAc/Hexanes). The desired fractions were concentrated to give the title compound. 1H NMR (400 MHz, Chloroform-d) delta 7.80 (s, 1H), 5.24 (t, J=3.9 Hz, 1H), 4.51 (d, J=3.9 Hz, 2H), 4.30 (q, J=7.1 Hz, 2H), 4.07-3.99 (m, 2H), 3.99-3.93 (m, 2H), 3.76 (s, 3H), 1.37 (t, J=7.1 Hz, 3H).

Reference： [1]Patent: US2019/352271,2019,A1 .Location in patent: Paragraph 1234-1235

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P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 5694-68-8 ] {[proInfo.proName]}

Quality Control of [ 5694-68-8 ]

Related Doc. of [ 5694-68-8 ]

Product Details of [ 5694-68-8 ]

Calculated chemistry of [ 5694-68-8 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 5694-68-8 ]

Application In Synthesis of [ 5694-68-8 ]

[ 5694-68-8 ] Synthesis Path-Upstream 1~8

[ 5694-68-8 ] Synthesis Path-Downstream 1~19

Related Functional Groups of [ 5694-68-8 ]

Alcohols

Related Parent Nucleus of [ 5694-68-8 ]

Aliphatic Heterocycles

Dioxolanes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 5694-68-8 ]

Related Parent Nucleus of
[ 5694-68-8 ]