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[ CAS No. 7299-86-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7299-86-7
Chemical Structure| 7299-86-7
Chemical Structure| 7299-86-7
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Product Details of [ 7299-86-7 ]

CAS No. :7299-86-7 MDL No. :MFCD22378746
Formula : C10H20O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZNPKUZZRGKREJM-UHFFFAOYSA-N
M.W : 188.26 Pubchem ID :81723
Synonyms :

Calculated chemistry of [ 7299-86-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.88
TPSA : 38.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.61 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (Ali) : -1.98
Solubility : 1.96 mg/ml ; 0.0104 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.66
Solubility : 4.15 mg/ml ; 0.022 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.96

Safety of [ 7299-86-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7299-86-7 ]

* 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.

  • Downstream synthetic route of [ 7299-86-7 ]

[ 7299-86-7 ] Synthesis Path-Downstream   1~13

  • 1
  • 5,5-dimethyl-2-(1',1'-dimethyl-2'-hydroxyethyl)-4-hydroxy-1,3-dioxane [ No CAS ]
  • [ 126-30-7 ]
  • [ 7299-86-7 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride
  • 2
  • 5,5-dimethyl-2-(1',1'-dimethyl-2'-hydroxyethyl)-4-hydroxy-1,3-dioxane [ No CAS ]
  • [ 7299-86-7 ]
YieldReaction ConditionsOperation in experiment
With diethyl ether; hydrogen bromide Behandeln des Reaktionsprodukts in Essigsaeure mit Zink-Pulver und mit Bromwasserstoff in Essigsaeure;
  • 3
  • [ 141-30-0 ]
  • [ 126-30-7 ]
  • [ 7299-86-7 ]
  • [ 117144-83-9 ]
  • [ 108288-02-4 ]
YieldReaction ConditionsOperation in experiment
0.84 g With ammonium peroxydisulfate; sulfuric acid In water at 100℃; for 2h; Yields of byproduct given;
  • 4
  • [ 597-31-9 ]
  • [ 126-30-7 ]
  • [ 7299-86-7 ]
YieldReaction ConditionsOperation in experiment
In toluene at 95 - 130℃; for 4h; 7 By the similar procedure as in Example 1, 104 g of neopentyl glycol, 100 g of hydroxypivalilaldehyde and 400 g of toluene were charged, and the solution was heated while agitating. The dehydration reaction was continued at 95 to 130° C. for about 4 hours and terminated when 18 g of water formed were obtained and condensing of water stopped. The main component of the reaction product was confirmed to be the compound represented by the following structural formula from the results of NMR and LCMS analysis.
With nafion In benzene Dean-Stark; 1 A synthesis of a 2-(5,5-dimethyl- 1,3-dioxane 2-yl)-2-methylpropan-1-oar 131.3 g of 2,2-dimethyl- 3-hydroxy-propionaldehyde (hydroxypivalaldehyde, the MITSUBISHI GAS CHEMICAL COMPANY INC. make, 99.8% of purity), 136.0 g of 2,2-dimethyl- 1,3-propanediol, and the benzene 705g, 3.0 g of granular Nafion (made by trade name "NR-50" sigma Aldrich) is stored in a 2-liter round bottom flask, it extracts out of a system using the Dean Stark trap, carrying out azeotropy of the water generated under ordinary pressure to benzene, and it was made to react until the distillate of water stopped. After filtering this, it was made to recrystallize by condensed and cooling, and the crystal of the 2-(5,5-dimethyl- 1,3-dioxane 2-yl)-2-methylpropan-1-oar was obtained. [Chemical formula 10]
With Nafion NR-50 In benzene Dean-Stark; 1 Synthesis of 2-(5,5-dimethyl-1 ,3-dioxan-2-yl)-2-methylpropan-1 -ol In a 2 L round-bottom flask, 131.3 g of 2,2- dimethyl-3-hydroxy-propionaldehyde (hydroxypivalaldehyde, manufactured by MITSUBISHI GAS CHEMICAL COMPANY, INC., purity: 99.8%), 136.0 g of 2,2-dimethyl- 1,3-propanediol, 705 g of benzene, and 3.0 g of a particulate Nafion (product name: “NR-50”, manufactured by SigmaAldrich Co.) were contained, and allowed to react while water generated was azeotroped with the benzene under normal pressure to remove from the system by using a Dean-Stark trap until distillation of water was ceased. The resultant was filtered and then concentrated and cooled for recrystallization to afford a crystal of 2-(5,5-dimethyl-1 ,3- dioxan-2-yl)-2-methylpropan-1 -ol. The reaction formula of the reaction is shown in the formula (4)
  • 5
  • [ 7299-86-7 ]
  • [ 55750-53-3 ]
  • [ 558483-53-7 ]
YieldReaction ConditionsOperation in experiment
With hydroquinone In toluene at 95 - 130℃; for 5h; 7 Subsequently, the reaction mixture was added with 211 g of maleimide caproic acid, 3 g of sulfuric acid and 3 g of hydroquinone and heated while agitating. The dehydration reaction was continued at 95 to 130° C. for about 5 hours and terminated when 18 g of water formed were obtained. The reaction mixture was transferred to a 2-liter separating funnel, dissolved in 500 g of toluene, neutralized with 100 g of a 20% aqueous solution of NaOH and then washed three times with 200 g of a 15% aqueous solution of NaCl. The solvent was distilled off under a reduced pressure to obtain 360 g of a reaction product. The refractive index (25° C.) of the reaction product was 1.493 and the viscosity thereof was 1.3 Pa.s at 25° C. The main component of the reaction product was confirmed to be the compound represented by the following structural formula from the results of NMR and LCMS analysis.
  • 6
  • [ 7299-86-7 ]
  • [ 16090-01-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogen In 1,4-dioxane at 230℃; for 3.5h; 5 Example 1 Reactions were performed in the same manner as in Example 2 except that reaction solvents and reaction conditions were changed. Catalysts, reaction solvents, reaction conditions, and reaction results are shown in Table 1.
With hydrogen In 1,4-dioxane at 230℃; for 5h; Inert atmosphere; 2 A synthesis of 4-oxa 2-butyl-2-ethyl-6,6-dimethylheptan 1,7-diol In the 500-mL reactor made from SUS, the catalyst A3.0g, the 2-(5,5-dimethyl- 1,3-dioxane 2-yl)-2-methylpropan-1-oar 60.0g, and 240 g of 1,4-dioxane were put in, and nitrogen gas replaced the inside of a reactor. Then, the 8.5MPa filling of the hydrogen gas is carried out into a reactor, and it was made to react for 5 hours, carrying out a temperature rise to 230 degrees C which is reaction temperature, and maintaining hydrogen pressure at 13MPa. After having cooled after that, filtering the contents of the reactor and separating a catalyst, the object was obtained by carrying out recrystallization refining.
With palladium on zirconium oxide; hydrogen In 1,4-dioxane at 230℃; for 5h; Inert atmosphere; 2 Synthesis of4-oxa-2,2,6,6-tetramethylheptane-1 ,7-diol(dineopentyl glycol) In a 500 mL SUS reactor, 3.0 g of the catalyst A,60.0 g of 2-(5,5-dimethyl-1 ,3-dioxan-2-yl)-2-methylpropan-1-ol obtained in Synthesis Example 1, and 240 g of 1,4- dioxane were contained, and the inside of the reactor was purged with nitrogen gas. Thereafier, the inside of the reactor was filled with hydrogen gas to a pressure of 8.5 MPa, and the temperature was elevated to the reaction temperature of 230° C., and a reaction was performed at 230° C. for 5 hours while the hydrogen pressure was retained at 13 MPa. Thereafter, the reactor was cooled and the content of the reactor was filtered to separate the catalyst, and then subjected to recrystallization purification to afford the intended product. The reaction formula of the reaction is shown in formula (5)
  • 7
  • [ 7299-86-7 ]
  • [ 16090-01-0 ]
  • [ 112548-49-9 ]
YieldReaction ConditionsOperation in experiment
With hydrogen In diethyl ether at 230℃; for 2h; 3 Example 3 Examples 3 to 6> Reactions were performed in the same manner as in Example 2 except that reaction solvents and reaction conditions were changed. Catalysts, reaction solvents, reaction conditions, and reaction results are shown in Table 1 Example 1> (0125) 0.60 g of an A1 catalyst, 2.40 g of 2-(5,5-dimethyl-[1,3]dioxane-2-yl)-2-methyl-propane-1-ol of raw material preparation example 1, and 24.0 g of diisopropylether were placed in a 100 mL SUS reactor vessel, and the reactor vessel was purged with nitrogen gas. Then, the reactor vessel was filled with hydrogen gas at 8.5 MPa. The temperature was increased to a reaction temperature of 230°C for the reaction for 2 hours. Then, the reactor vessel was cooled. The contents in the reactor vessel were sampled, and gas-chromatographically analyzed. (0126) As a result, the conversion of a compound (1) was 95.8%. The selectivity of 3-(3-hydroxy-2,2-dimethyl-propoxy)-2,2-dimethyl-propane-1-ol (hereinafter, represented as a "compound MMMM") of a compound (2) was 89.6%; the selectivity of 3-[3-(3-hydroxy-2,2-dimethyl-propoxy)-2,2-dimethyl-propoxy]-2,2-dimethyl-propane-1-ol (hereinafter, represented as a "compound MMMMMM") of a compound (3) was 4.2%; and the total of both the selectivities was 93.8%. (0127) The product materials were identified by the following method. The obtained reaction liquid was filtered to separate the catalyst. Then, the reaction liquid was recrystallized to obtain a product material. The structure of the product material was confirmed by subjecting the product material to NMR analysis. 1H NMR (500 MHz, CDCl3) δ 0.91 (3H x 2, 2s, Me2C x 2), 2.50-2.68 (2H, bs, OH x 2), 3.26 (4H, s, -CH2-O- x 2), 3.43 (4H, s, -CH2OH x2); 13C NMR (125 MHz, CDCl3) δ 21.8, 36.4, 70.8, 79.7. The obtained reaction liquid was subjected to chromatography to isolate a product material. The structure of the product material was confirmed by subjecting the product material to NMR analysis. 1H NMR (500 MHz, CDCl3) δ 0.89, 0.91 (3H x 6, 2s, Me2C x 3), 3.16, 3.25 (4H x 2, 2s, -CH2-O- x 4), 3.42 (4H, s, -CH2OH x2) 3.46 (2H, bs, OH x 2); 13C NMR (125 MHz, CDCl3) δ 21.8, 22.4, 36.0, 36.3, 71.5, 77.5, 80.1. (0128) From these results, when a polyether diol having a ring-opening structure formed by adding one hydrogen molecule to the compound (1) was generated, the compound (3) in which a neo skeleton included in the generated compound (2) was further added to the compound (2) was also confirmed to be simultaneously generated. Hereinafter, a reaction scheme in Example 1 will be shown.
  • 8
  • [ 122404-83-5 ]
  • [ 126-30-7 ]
  • [ 7299-86-7 ]
YieldReaction ConditionsOperation in experiment
With Nafion ("NR-50") In benzene Dean-Stark; Reflux; 1 Preparation of 2-(5,5-Dimethyl-[1,3]dioxane-2-yl)-2-methyl-propane-1-ol (Preparation of 2-(5,5-Dimethyl-[1,3]dioxane-2-yl)-2-methyl-propane-1-ol) (0098) 131.3 g of 2,2-dimethyl-3-hydroxy-propionaldehyde (hydroxypivalaldehyde, manufactured by Mitsubishi Gas Chemical Company, Inc., purity: 99.8%), 136.0 g of 2,2-dimethyl-1,3-propanediol (neopentyl glycol (reagent) manufactured by Tokyo Chemical Industry Co., Ltd.), 705 g of benzene, and 3.0 g of granular Nafion ("NR-50" (trade name) manufactured by Sigma-Aldrich Corporation) were placed in a 2 L round bottom flask. Water generated under normal pressure was extracted out of a system using a Dean-Stark trap by an azeotrope together with benzene, and the reaction was performed until the distillation of the water stopped. This was filtered, and then recrystallized by condensing and cooling, to obtain a crystal of 2-(5,5-dimethyl-[1,3]dioxane-2-yl)-2-methyl-propane-1-ol. This synthetic reaction scheme will be shown below.
  • 9
  • [ 7299-86-7 ]
  • bis(pivalic acid)4-oxa 2,2,6,6-tetramethylheptane-1,7-diyl [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: ; hydrogen / 1,4-dioxane / 5 h / 230 °C / 63756.4 - 97509.8 Torr / Inert atmosphere 2: toluene-4-sulfonic acid / m-xylene / 150 - 160 °C / Inert atmosphere
  • 10
  • [ 7299-86-7 ]
  • bis(2-ethylhexanoic acid) 4-oxa-2,2,6,6-tetramethylheptane-1,7-diyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: ; hydrogen / 1,4-dioxane / 5 h / 230 °C / 63756.4 - 97509.8 Torr / Inert atmosphere 2: toluene-4-sulfonic acid / m-xylene / 160 - 170 °C / Inert atmosphere
  • 11
  • [ 7299-86-7 ]
  • bis(3,5,5-trimethylhexanoic acid) 2,2,6,6-tetramethyl-4-oxaheptane-1,7-diyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: ; hydrogen / 1,4-dioxane / 5 h / 230 °C / 63756.4 - 97509.8 Torr / Inert atmosphere 2: toluene-4-sulfonic acid / toluene / 135 °C / Inert atmosphere
  • 12
  • [ 7299-86-7 ]
  • dineopentyl glycol diacrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hydrogen; palladium on zirconium oxide / 1,4-dioxane / 5 h / 230 °C / 63756.4 - 97509.8 Torr / Inert atmosphere 2: 4-methoxy-phenol; dimethyltin dichloride; sodium methylate / 26 h / 85 - 105 °C / Heating
  • 13
  • [ 763-32-6 ]
  • [ 597-31-9 ]
  • [ 7299-86-7 ]
  • 2-methyl-2-(4-methylenetetrahydropyran-2-yl)propan-1-ol [ No CAS ]
  • C10H20O3 [ No CAS ]
  • C10H18O2 [ No CAS ]
  • C10H18O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With methanesulfonic acid In toluene at 40 - 113℃; for 4h; Dean-Stark; 1.3 Example 3: Synthesis of 2-methyl-2-(4-methylenetetrahydropyran-2-yl)propan-1-ol and its double bond isomers (using methanesulfonic acid as catalyst) A mixture of isoprenol 1 (72.60 g, 0.853 mol) and a 23.6% HPA 2 solution in toluene (750 g, 0.71 mol) was stirred at 40°C. At this temperature, 10 drops of methanesulfonic acid were added to the reaction mixture. The mixture was stirred at reflux (113°C) for 4h while water was being distilled during the reaction. After this time 10 drops of me- thanesulfonic acid were added and the reaction was stirred for 2.5h at reflux, then an other 20 drops of methanesulfonic acid were added. At this point, water started to dis till. The reaction was left at this temperature for 9 more hours. After this time, the reac tion mixture was set to RT. To the mixture 300ml_ of water were added and the organic phase was washed with a 5% solution of NaHCCh and with water. The organic extracts were combined and dried with sodium sulfate and the solvent was removed under re duced pressure. The crude product was subjected to a distillative separation and two major fractions were collected. According to NMR, one of the fractions (fraction 1) proved to be a mixture of two of the elimination products G-1 (55%) and G-3 (20%) and the two acetals II’.1 (15%) and IG.2 (5%). This fraction was used to prepare the propionate in example 8. Also according to NMR, the other fraction (fraction 2) proved to be a mixture of the three elimination products G-1 (30%), G-2 (35%) and G-3 (15%) and the acetal II’.1 (5%). This fraction was used to prepare the methyl ether in example 10. ll‘.1-Isomer: 13C NMR (125 MHz, CDCI3): d = 19.93, 21.68, 22.82, 30.25, 38.95, 69.17, 77.14, 107.57. Il‘.2-Isomer: 13C NMR (125 MHz, CDCI3): d = 19.82, 20.39, 21.44, 31.69, 35.89, 38.68, 63.16, 69.49, 71.67, 101.41.
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