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CAS No. : | 105-21-5 | MDL No. : | MFCD00036498 |
Formula : | C7H12O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VLSVVMPLPMNWBH-UHFFFAOYSA-N |
M.W : | 128.17 | Pubchem ID : | 7742 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.86 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 34.93 |
TPSA : | 26.3 Ų |
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) : | -6.3 cm/s |
Log Po/w (iLOGP) : | 1.84 |
Log Po/w (XLOGP3) : | 1.1 |
Log Po/w (WLOGP) : | 1.49 |
Log Po/w (MLOGP) : | 1.23 |
Log Po/w (SILICOS-IT) : | 1.87 |
Consensus Log Po/w : | 1.51 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.2 |
Solubility : | 8.17 mg/ml ; 0.0637 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.24 |
Solubility : | 7.29 mg/ml ; 0.0569 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.54 |
Solubility : | 3.65 mg/ml ; 0.0285 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.09 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352+P332+P313+P362+P364 | UN#: | N/A |
Hazard Statements: | H315 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
gamma-heptalactone was added into an decarboxylation and dimerisation reactor R1, in which the upper layer of the catalyst bed layers was loaded with Amberlyst catalyst (Amberlyst 15WET), and the lower layer of the catalyst bed layers was loaded with the decarboxylation and dimerisation catalyst B produced above, two catalyst layers having a same packing height. Decarboxylation and dimerisation was conducted under conditions of a temperature of 180 degree Celsius and a WHSV of 1.5 h-1, resulting in a conversion of 96%, and a selectivity to C8 olefin of 81%. After separation, the C8 olefin was fed into an aromatization reactor R2 for aromatization under the actions of a temperature of 500 degree Celsius, an aromatization catalyst MCM-22, and a space velocity of 2 h-1, to provide a stream containing a xylene product, with a selectivity to xylene of 94%, and a yield of carbon as xylene of 73.1%. The olefin not reacted completely could be recycled to the dimer reactor for continued reaction. The olefin obtained was further separated to provide light aromatics comprising benzene, toluene and the like, simultaneously providing PX in high-purity. In addition, an additional part was obtained as a heavy component from the column bottom. Hydrogen out of the column top could be used as a raw material for hydrogenating oligomers into gasoline or diesel oil, while the heavy component from the column bottom could be used as a raw material for diesel oil or be combusted to supply heat. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylaluminum; In hexane; at 50℃; for 3.0h;Inert atmosphere; | In a dry round bottom flask under argon atmosphere 5 g (27.9 mmol) of (3- aminopropyl)trimethoxysilane (AMMO) was stirred at 50 C. 0.28 ml of 1 M triethylaluminium solution in hexane was slowly added (0.279 mmol, 1 mol%). Afterwards 27.9 mmol of the mono-substituted lactone listed in Table 1 was added and vigorously stirred for 3 hours. (0070) A yellowish and viscous following product from Comparative Example 1 was obtained. (0071) (0072) 1H NMR (400 MHz, Chloroform-c/) d 6.55 (s, OH), 3.51 (s, 5H), 3.19 - 3.12 (m, 1 H), 2.32 - 2.26 (m, 1 H), 1.84 - 1.71 (m, 1 H), 1.65 - 1.49 (m, 2H), 1.37 (m, 2H), 0.86 (t, J = 7.0 Hz, 1 H), 0.63 - 0.55 (m, 1 H); 13C NMR (101 MHz, CDCIs) d = 173.95, 70.74, 50.46, 41.92, 39.78, 33.10, 32.81 , 22.62, 18.86, 14.03, 6.45; 29Si NMR (79 MHz, CDCIs) d = -42.22. |
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