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Chemistry
Organic Building Blocks
Dioxolanes
dioxane
(2,2-Dimethyl-1,3-dioxolan-4-yl)methanol
Chemistry
Organic Building Blocks
Heterocyclic Building Blocks
Dioxolanes
Ethers Alcohols
dioxane
2,2-dimethyl-1,3-dioxolane

[ CAS No. 100-79-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 100-79-8
Chemical Structure| 100-79-8
Chemical Structure| 100-79-8
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Quality Control of [ 100-79-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 100-79-8 ]

SDS Specification
Alternatived Products of [ 100-79-8 ]

Product Details of [ 100-79-8 ]

CAS No. :100-79-8 MDL No. :MFCD00063238
Formula : C6H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 132.16 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 100-79-8 ]

Physicochemical Properties

Num. heavy atoms : 9
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 : 32.21
TPSA : 38.69 Ų

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) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : -0.2
Log Po/w (WLOGP) : 0.13
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 0.84
Consensus Log Po/w : 0.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.47
Solubility : 45.1 mg/ml ; 0.341 mol/l
Class : Very soluble
Log S (Ali) : -0.16
Solubility : 92.2 mg/ml ; 0.698 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.52
Solubility : 40.1 mg/ml ; 0.303 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.09

Safety of [ 100-79-8 ]

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

Application In Synthesis of [ 100-79-8 ]

* 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 [ 100-79-8 ]

[ 100-79-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 100-79-8 ]
  • [ 102045-96-5 ]
  • [ 114746-70-2 ]
Reference： [1] Tetrahedron Letters, 1989, vol. 30, # 39, p. 5319 - 5322
  • 2
  • [ 100-79-8 ]
  • [ 5736-06-1 ]
YieldReaction ConditionsOperation in experiment
75% With ruthenium trichloride; trichloroisocyanuric acid; tetrabutylammomium bromide; potassium carbonate In water; acetonitrile at 20℃; for 3 h; To a mixture of compound 1(350mg, 1.1 mmol) and RuCl3 (318 mg, 1.1 mmol) in MeCN (10 mL) and water (5 mL) were added K2C03 (455 mg, 3.3 mmol), TCCA and TBAB. The resulting mixture was stirred at rt for 3 h. The reaction was quenched with an aqueous solution ofNHCl and extracted with ethyl acetate. Organic layers were combined, dried over Na2SO4, concentrated to give 2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (450 mg, 75percent). LC-MS: m/z = 147.4 [M+H]
30% With potassium permanganate; potassium hydroxide In water for 2 h; Cooling with ice Under ice-cooling, an aqueous (30 mL) solution of potassium permanganate (1.8 g, 11.3 mmol) was added dropwise to an aqueous (50 mL) solution of 2,2-dimethyl-1,3-dioxolane-4-methanol (1.0 g, 7.6 mmol) and potassium hydroxide (1.0 g, 15 mmol), and the mixture was stirred for 2 hours. The mixture was filtered on celite, and the filtrate was concentrated under reduced pressure. A saturated aqueous potassium hydrogen sulfate solution was added to the resulting filtrate until a pH thereof became 4. The mixture was extracted with ethyl acetate (200 mL×2), and the organic layer was dried over anhydrous sodium sulfate and filtered. The filtrate was concentrated under reduced pressure to give the titled reference compound (0.33 g) as a colorless oily product (Yield: 30percent). [tabl0013-en] [Table 13] Reference compound 7-1 1H-NMR (500MHz, CDCl3) δ 4.62 (1H, dd, J = 7.6, 4.8Hz), 4.31 (1H, dd, J = 8.9, 7.6Hz), 4.20 (1H, dd, J = 8.9, 4.8 Hz), 1.54 (3H, s), 1.42 (3H, s)
Reference： [1] ACS Catalysis, 2018, vol. 8, # 7, p. 6738 - 6744
[2] Patent: JP2005/75784, 2005, A, . Location in patent: Page/Page column 16-17; 22
[3] Angewandte Chemie - International Edition, 2009, vol. 48, # 3, p. 559 - 563
[4] Patent: WO2016/44770, 2016, A1, . Location in patent: Page/Page column 711
[5] Patent: EP3342768, 2018, A1, . Location in patent: Paragraph 0123
[6] Helvetica Chimica Acta, 1935, vol. 18, p. 598,599
[7] Journal of the American Chemical Society, 1967, vol. 89, p. 3568,3569-3571
[8] Chem. Penicillin, <Princeton 1949>, S. 688, 840,
[9] Chemical Communications, 1998, # 21, p. 2361 - 2362
[10] Patent: WO2004/22530, 2004, A1, . Location in patent: Page 33, 36
[11] Organic Process Research and Development, 2004, vol. 8, # 6, p. 931 - 938
  • 3
  • [ 106-89-8 ]
  • [ 100-79-8 ]
  • [ 1607-37-0 ]
YieldReaction ConditionsOperation in experiment
29% With tetrabutylammomium bromide; sodium hydroxide In benzene at 0℃; for 48 h; 2.2.1.4
Synthesis of 1,2-isopropylidene glyceryl glycidyl ether (3b)
A mixture of solketal 3a (98 mmol), epichlorohydrine (198 mmol), benzene (20 mL), 50percent NaOH (20 mL) and tetra-n-butylammonium bromide (TBAB, 10 mmol) was cooled down to 0 °C and then stirred for 48 h.
The reaction mixture was diluted with diethyl ether and washed with water (3 * 75 mL), saturated NaHCO3 solution (3 * 75 mL) and brine (3 * 75 mL).
The collected organic phase was dried over Na2SO4, filtered and evaporated under reduced pressure.
Afterwards, the product was distilled at 165 °C and 1.2 mbar (b.p. 90 °C).
3b was obtained as a colorless liquid. Yield: 29percent. 1H NMR (500 MHz, CDCl3): δ 1.34 (m, 3H, CH3), 1.40 (m, 3H, CH3), 2.58 (ddd, J = 5.0, 3.9, 2.7 Hz, 1H, H-7), 2.73-2.82 (m, 1H, H-7), 3.08-3.18 (m, 1H), 3.40 (ddd, J = 17.6, 11.7, 6.0 Hz, 1H), 3.46-3.64 (m, 2H), 3.71 (td, J = 8,3, 6.4 Hz, 1H), 3.80 (ddd, J = 13.4, 11.7, 2.9 Hz, 1H), 4.04 (ddd, J = 8.0, 6.4, 1.5 Hz, 1H), 4.27 (dq, J = 11.6, 5.8, 5.3 Hz, 1H, H-1) ppm.
1H NMR data are in agreement with data reported in the literature
Reference： [1] Macromolecules, 2010, vol. 43, # 13, p. 5582 - 5588
[2] Inorganica Chimica Acta, 2016, vol. 452, p. 159 - 169
[3] Tetrahedron, 1996, vol. 52, # 18, p. 6437 - 6452
[4] Patent: US4927941, 1990, A,
[5] Patent: US4977273, 1990, A,
  • 4
  • [ 100-79-8 ]
  • [ 83400-91-3 ]
YieldReaction ConditionsOperation in experiment
93% With potassium permanganate; potassium hydroxide In water at 0 - 20℃; At about 0° C., a solution of potassium permanganate (17.95 g, 113.59 mmol) in water (100 mL) was added dropwise to solution containing solketal (5.00 g, 37.83 mmol) and potassium hydroxide (2.55 g, 45.45 mmol) in water (50 mL).
The mixture was then stirred for about 18 hours at ambient temperature.
The resulting precipitate was filtered, washed with water, and the washes were combined with the filtrate.
The combined filtrate was evaporated to dryness in vacuo to afford the title compound as a very hygroscopic white solid (6.50 g, 93percent).
1H NMR (400 MHz, D2O) δ 1.43 (s, 3H), 1.48 (s, 3H), 3.92-3.98 (m, 1H), 4.27-4.33 (m, 1H), 4.51-4.57 (m, 1H); MS 145 (M-K).
Reference： [1] Patent: US2009/270469, 2009, A1, . Location in patent: Page/Page column 29-30

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