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[ CAS No. 108-32-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 108-32-7
Chemical Structure| 108-32-7
Structure of 108-32-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 108-32-7 ]

CAS No. :108-32-7 MDL No. :MFCD00005385
Formula : C4H6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :RUOJZAUFBMNUDX-UHFFFAOYSA-N
M.W : 102.09 Pubchem ID :7924
Synonyms :

Calculated chemistry of [ 108-32-7 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 21.99
TPSA : 35.53 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) : -7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : -0.41
Log Po/w (WLOGP) : 0.54
Log Po/w (MLOGP) : -0.38
Log Po/w (SILICOS-IT) : 0.84
Consensus Log Po/w : 0.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.21
Solubility : 62.3 mg/ml ; 0.61 mol/l
Class : Very soluble
Log S (Ali) : 0.13
Solubility : 137.0 mg/ml ; 1.34 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.16
Solubility : 70.5 mg/ml ; 0.69 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 108-32-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 108-32-7 ]

* 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.

  • Upstream synthesis route of [ 108-32-7 ]
  • Downstream synthetic route of [ 108-32-7 ]

[ 108-32-7 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 67-56-1 ]
  • [ 124-38-9 ]
  • [ 75-56-9 ]
  • [ 108-32-7 ]
  • [ 107-98-2 ]
  • [ 1589-47-5 ]
YieldReaction ConditionsOperation in experiment
54.8% at 130℃; for 8 h; Autoclave; High pressure General procedure: The one-step synthesis of DMC from carbon dioxide, epoxides and methanol was carried out in a sealed Teflon-lined stainless steel high pressure autoclave with inner volume of 50mL provided with a magnetic stirrer and an electric heater. Typical conditions and procedures are described as follows: a certain amount of methanol, propylene oxide (PO), catalyst and cocatalyst were added into the above autoclave. Alkali halides were used as catalysts, several typical crown ethers (i.e., [2,4],-dibenzo-18-crown-6 (DBC), 18-crown-6, 15-crown-5 and 12-crown-4) were used as cocatalysts, and polyethylene glycol (MW=4000, abbreviated as PEG4000) was used as comparison for the crown ether. Then CO2 (gas, > 99.99percent) was injected up to a certain pressure at room temperature. The autoclave was heated to a certain temperature and the mixture was stirred at that temperature for several hours. After the reaction, the autoclave was cooled to about 10°C with ice-water mixture and then depressurized. The liquid reaction mixture was analyzed by gas chromatograph (GC 2060) equipped with a capillary column (HP-INNOWAX, 30m×0.32mm×0.25μm) and flame ionization detector (FID) using n-butyl alcohol as an internal standard, and further identified by gas chromatography-mass spectrometry (Agilent 7890-5975C) by comparing retention times and fragmentation patterns with authentic samples. The temperature of the GC column was set at 60°C for 3min and then was programmed to rise to 80°C at the rate of 5°Cmin−1, and further reached 220°C at the rate of 30°Cmin−1 and remained at that temperature for 3min.
Reference: [1] Journal of Organometallic Chemistry, 2015, vol. 794, p. 231 - 236
[2] Journal of Chemical Research, 2011, vol. 35, # 11, p. 654 - 656,3
  • 2
  • [ 67-56-1 ]
  • [ 124-38-9 ]
  • [ 75-56-9 ]
  • [ 108-32-7 ]
  • [ 57-55-6 ]
  • [ 107-98-2 ]
  • [ 1589-47-5 ]
  • [ 616-38-6 ]
YieldReaction ConditionsOperation in experiment
13.2% at 130℃; for 8 h; Autoclave; High pressure General procedure: The one-step synthesis of DMC from carbon dioxide, epoxides and methanol was carried out in a sealed Teflon-lined stainless steel high pressure autoclave with inner volume of 50mL provided with a magnetic stirrer and an electric heater. Typical conditions and procedures are described as follows: a certain amount of methanol, propylene oxide (PO), catalyst and cocatalyst were added into the above autoclave. Alkali halides were used as catalysts, several typical crown ethers (i.e., [2,4],-dibenzo-18-crown-6 (DBC), 18-crown-6, 15-crown-5 and 12-crown-4) were used as cocatalysts, and polyethylene glycol (MW=4000, abbreviated as PEG4000) was used as comparison for the crown ether. Then CO2 (gas, > 99.99percent) was injected up to a certain pressure at room temperature. The autoclave was heated to a certain temperature and the mixture was stirred at that temperature for several hours. After the reaction, the autoclave was cooled to about 10°C with ice-water mixture and then depressurized. The liquid reaction mixture was analyzed by gas chromatograph (GC 2060) equipped with a capillary column (HP-INNOWAX, 30m×0.32mm×0.25μm) and flame ionization detector (FID) using n-butyl alcohol as an internal standard, and further identified by gas chromatography-mass spectrometry (Agilent 7890-5975C) by comparing retention times and fragmentation patterns with authentic samples. The temperature of the GC column was set at 60°C for 3min and then was programmed to rise to 80°C at the rate of 5°Cmin−1, and further reached 220°C at the rate of 30°Cmin−1 and remained at that temperature for 3min.
12.5% at 130℃; for 8 h; Autoclave; High pressure General procedure: The one-step synthesis of DMC from carbon dioxide, epoxides and methanol was carried out in a sealed Teflon-lined stainless steel high pressure autoclave with inner volume of 50mL provided with a magnetic stirrer and an electric heater. Typical conditions and procedures are described as follows: a certain amount of methanol, propylene oxide (PO), catalyst and cocatalyst were added into the above autoclave. Alkali halides were used as catalysts, several typical crown ethers (i.e., [2,4],-dibenzo-18-crown-6 (DBC), 18-crown-6, 15-crown-5 and 12-crown-4) were used as cocatalysts, and polyethylene glycol (MW=4000, abbreviated as PEG4000) was used as comparison for the crown ether. Then CO2 (gas, > 99.99percent) was injected up to a certain pressure at room temperature. The autoclave was heated to a certain temperature and the mixture was stirred at that temperature for several hours. After the reaction, the autoclave was cooled to about 10°C with ice-water mixture and then depressurized. The liquid reaction mixture was analyzed by gas chromatograph (GC 2060) equipped with a capillary column (HP-INNOWAX, 30m×0.32mm×0.25μm) and flame ionization detector (FID) using n-butyl alcohol as an internal standard, and further identified by gas chromatography-mass spectrometry (Agilent 7890-5975C) by comparing retention times and fragmentation patterns with authentic samples. The temperature of the GC column was set at 60°C for 3min and then was programmed to rise to 80°C at the rate of 5°Cmin−1, and further reached 220°C at the rate of 30°Cmin−1 and remained at that temperature for 3min.
5.8% at 130℃; for 8 h; Autoclave; High pressure General procedure: The one-step synthesis of DMC from carbon dioxide, epoxides and methanol was carried out in a sealed Teflon-lined stainless steel high pressure autoclave with inner volume of 50mL provided with a magnetic stirrer and an electric heater. Typical conditions and procedures are described as follows: a certain amount of methanol, propylene oxide (PO), catalyst and cocatalyst were added into the above autoclave. Alkali halides were used as catalysts, several typical crown ethers (i.e., [2,4],-dibenzo-18-crown-6 (DBC), 18-crown-6, 15-crown-5 and 12-crown-4) were used as cocatalysts, and polyethylene glycol (MW=4000, abbreviated as PEG4000) was used as comparison for the crown ether. Then CO2 (gas, > 99.99percent) was injected up to a certain pressure at room temperature. The autoclave was heated to a certain temperature and the mixture was stirred at that temperature for several hours. After the reaction, the autoclave was cooled to about 10°C with ice-water mixture and then depressurized. The liquid reaction mixture was analyzed by gas chromatograph (GC 2060) equipped with a capillary column (HP-INNOWAX, 30m×0.32mm×0.25μm) and flame ionization detector (FID) using n-butyl alcohol as an internal standard, and further identified by gas chromatography-mass spectrometry (Agilent 7890-5975C) by comparing retention times and fragmentation patterns with authentic samples. The temperature of the GC column was set at 60°C for 3min and then was programmed to rise to 80°C at the rate of 5°Cmin−1, and further reached 220°C at the rate of 30°Cmin−1 and remained at that temperature for 3min.
23% at 130℃; for 8 h; Autoclave; High pressure General procedure: The one-step synthesis of DMC from carbon dioxide, epoxides and methanol was carried out in a sealed Teflon-lined stainless steel high pressure autoclave with inner volume of 50mL provided with a magnetic stirrer and an electric heater. Typical conditions and procedures are described as follows: a certain amount of methanol, propylene oxide (PO), catalyst and cocatalyst were added into the above autoclave. Alkali halides were used as catalysts, several typical crown ethers (i.e., [2,4],-dibenzo-18-crown-6 (DBC), 18-crown-6, 15-crown-5 and 12-crown-4) were used as cocatalysts, and polyethylene glycol (MW=4000, abbreviated as PEG4000) was used as comparison for the crown ether. Then CO2 (gas, > 99.99percent) was injected up to a certain pressure at room temperature. The autoclave was heated to a certain temperature and the mixture was stirred at that temperature for several hours. After the reaction, the autoclave was cooled to about 10°C with ice-water mixture and then depressurized. The liquid reaction mixture was analyzed by gas chromatograph (GC 2060) equipped with a capillary column (HP-INNOWAX, 30m×0.32mm×0.25μm) and flame ionization detector (FID) using n-butyl alcohol as an internal standard, and further identified by gas chromatography-mass spectrometry (Agilent 7890-5975C) by comparing retention times and fragmentation patterns with authentic samples. The temperature of the GC column was set at 60°C for 3min and then was programmed to rise to 80°C at the rate of 5°Cmin−1, and further reached 220°C at the rate of 30°Cmin−1 and remained at that temperature for 3min.
7.8% at 130℃; for 8 h; Autoclave; High pressure General procedure: The one-step synthesis of DMC from carbon dioxide, epoxides and methanol was carried out in a sealed Teflon-lined stainless steel high pressure autoclave with inner volume of 50mL provided with a magnetic stirrer and an electric heater. Typical conditions and procedures are described as follows: a certain amount of methanol, propylene oxide (PO), catalyst and cocatalyst were added into the above autoclave. Alkali halides were used as catalysts, several typical crown ethers (i.e., [2,4],-dibenzo-18-crown-6 (DBC), 18-crown-6, 15-crown-5 and 12-crown-4) were used as cocatalysts, and polyethylene glycol (MW=4000, abbreviated as PEG4000) was used as comparison for the crown ether. Then CO2 (gas, > 99.99percent) was injected up to a certain pressure at room temperature. The autoclave was heated to a certain temperature and the mixture was stirred at that temperature for several hours. After the reaction, the autoclave was cooled to about 10°C with ice-water mixture and then depressurized. The liquid reaction mixture was analyzed by gas chromatograph (GC 2060) equipped with a capillary column (HP-INNOWAX, 30m×0.32mm×0.25μm) and flame ionization detector (FID) using n-butyl alcohol as an internal standard, and further identified by gas chromatography-mass spectrometry (Agilent 7890-5975C) by comparing retention times and fragmentation patterns with authentic samples. The temperature of the GC column was set at 60°C for 3min and then was programmed to rise to 80°C at the rate of 5°Cmin−1, and further reached 220°C at the rate of 30°Cmin−1 and remained at that temperature for 3min.

Reference: [1] Journal of Organometallic Chemistry, 2015, vol. 794, p. 231 - 236
[2] Journal of Organometallic Chemistry, 2015, vol. 794, p. 231 - 236
[3] Journal of Organometallic Chemistry, 2015, vol. 794, p. 231 - 236
[4] Journal of Organometallic Chemistry, 2015, vol. 794, p. 231 - 236
[5] Journal of Chemical Research, 2011, vol. 35, # 11, p. 654 - 656,3
[6] Journal of Chemical Research, 2011, vol. 35, # 11, p. 654 - 656,3
[7] Journal of Organometallic Chemistry, 2015, vol. 794, p. 231 - 236
[8] Frontiers of Chemistry in China, 2011, vol. 6, # 1, p. 21 - 30
  • 3
  • [ 67-56-1 ]
  • [ 124-38-9 ]
  • [ 75-56-9 ]
  • [ 108-32-7 ]
  • [ 57-55-6 ]
  • [ 107-98-2 ]
  • [ 1589-47-5 ]
YieldReaction ConditionsOperation in experiment
52.4% at 130℃; for 8 h; Autoclave; High pressure General procedure: The one-step synthesis of DMC from carbon dioxide, epoxides and methanol was carried out in a sealed Teflon-lined stainless steel high pressure autoclave with inner volume of 50mL provided with a magnetic stirrer and an electric heater. Typical conditions and procedures are described as follows: a certain amount of methanol, propylene oxide (PO), catalyst and cocatalyst were added into the above autoclave. Alkali halides were used as catalysts, several typical crown ethers (i.e., [2,4],-dibenzo-18-crown-6 (DBC), 18-crown-6, 15-crown-5 and 12-crown-4) were used as cocatalysts, and polyethylene glycol (MW=4000, abbreviated as PEG4000) was used as comparison for the crown ether. Then CO2 (gas, > 99.99percent) was injected up to a certain pressure at room temperature. The autoclave was heated to a certain temperature and the mixture was stirred at that temperature for several hours. After the reaction, the autoclave was cooled to about 10°C with ice-water mixture and then depressurized. The liquid reaction mixture was analyzed by gas chromatograph (GC 2060) equipped with a capillary column (HP-INNOWAX, 30m×0.32mm×0.25μm) and flame ionization detector (FID) using n-butyl alcohol as an internal standard, and further identified by gas chromatography-mass spectrometry (Agilent 7890-5975C) by comparing retention times and fragmentation patterns with authentic samples. The temperature of the GC column was set at 60°C for 3min and then was programmed to rise to 80°C at the rate of 5°Cmin−1, and further reached 220°C at the rate of 30°Cmin−1 and remained at that temperature for 3min.
Reference: [1] Journal of Organometallic Chemistry, 2015, vol. 794, p. 231 - 236
  • 4
  • [ 57-55-6 ]
  • [ 17182-43-3 ]
  • [ 108-32-7 ]
  • [ 75-80-9 ]
  • [ 77588-13-7 ]
Reference: [1] Chemische Berichte, 1981, vol. 114, # 3, p. 946 - 958
  • 5
  • [ 108-32-7 ]
  • [ 111-27-3 ]
  • [ 7523-15-1 ]
YieldReaction ConditionsOperation in experiment
62.5 - 74 %Chromat. at 170℃; for 8 h; This example describes the preparation of dihexyl carbonate from propylene carbonate and hexanol. Propylene carbonate (1.02 g; 10 mmol), hexanol (100 mmol), catalyst (250 mg) were charged in a 100 ml stainless steal autoclave having a Teflon-liner. The autoclave was closed and then placed in a rotating synthesis reactor (Hiro Co., Japan, Model-KH 02, rotating speed=30 rpm). The reaction was conducted at 170° C. for 8 h. The contents were allowed to cool to room temperature. Catalyst was separated by filtration from the reaction mixture. The products were isolated and analyzed as described in EXAMPLE 2. Results are tabulated in table-2.
Reference: [1] Patent: US2007/83062, 2007, A1, . Location in patent: Page/Page column 3; 4
  • 6
  • [ 108-32-7 ]
  • [ 128-08-5 ]
  • [ 83-32-9 ]
  • [ 2051-98-1 ]
Reference: [1] Journal of the American Chemical Society, 1958, vol. 80, p. 4327,4329
  • 7
  • [ 108-32-7 ]
  • [ 128-08-5 ]
  • [ 86-73-7 ]
  • [ 1133-80-8 ]
Reference: [1] Journal of the American Chemical Society, 1958, vol. 80, p. 4327,4329
  • 8
  • [ 108-32-7 ]
  • [ 86-73-7 ]
  • [ 7726-95-6 ]
  • [ 1133-80-8 ]
Reference: [1] Journal of the American Chemical Society, 1958, vol. 80, p. 4327,4329
  • 9
  • [ 6482-39-9 ]
  • [ 107-92-6 ]
  • [ 108-32-7 ]
  • [ 51729-83-0 ]
  • [ 105-66-8 ]
  • [ 56525-42-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 2927 - 2929
  • 10
  • [ 6482-39-9 ]
  • [ 107-92-6 ]
  • [ 108-32-7 ]
  • [ 56525-42-9 ]
  • [ 81112-27-8 ]
  • [ 81112-26-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 2927 - 2929
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