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CAS No. : | 562-74-3 | MDL No. : | MFCD00001562 |
Formula : | C10H18O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WRYLYDPHFGVWKC-UHFFFAOYSA-N |
M.W : | 154.25 | Pubchem ID : | 11230 |
Synonyms : |
4-Carvomenthenol
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.8 |
TPSA : | 20.23 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) : | -4.93 cm/s |
Log Po/w (iLOGP) : | 2.51 |
Log Po/w (XLOGP3) : | 3.26 |
Log Po/w (WLOGP) : | 2.5 |
Log Po/w (MLOGP) : | 2.3 |
Log Po/w (SILICOS-IT) : | 2.44 |
Consensus Log Po/w : | 2.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.78 |
Solubility : | 0.254 mg/ml ; 0.00164 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.36 |
Solubility : | 0.0675 mg/ml ; 0.000438 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.91 |
Solubility : | 1.92 mg/ml ; 0.0124 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.28 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | 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 |
---|---|---|
97.8% | With hydrogen In water; ethyl acetate at 50℃; for 5 h; Large scale | 16.7 g Raney-nickel (water wet, 34percent water; 0.188 mol) were purged in the reaction vessel with5 g of water. 1297 g of a solution containing 32.0 w/wpercent limonene-4-ol (2.728 mol) and 7.1w/wpercent terpinene-4-ol (0.60 mol) in ethyl acetate were added. The reactor was purged with nitrogen and hydrogen (very slow stirring). Then reaction mixture was pressurized with 100 mbar H2 under vigorous stirring and heated to 50°O. The temperature of the reaction mixture was held at 50°O with cooling. Hydrogen adsorption was completed after 5 h. Then reaction mixture was cooled to 25°O and the pressure was released. The catalyst was filtered off through a filtercloth. The remaining catalyst was washed with ethyl acetate. Filtrate and wash ethyl acetate were combined and ethyl acetate was distilled off at reduced pressure (distillation residue:854.6 g). Quantitative gas chromatography (GO) (GO with internal standard) of the distillation residue showed a terpinene-4-ol concentration of 58.5percent and 0percent for limonene-4-ol. This corresponds to a yield of 96.76percent for terpinene-4-ol (referred to the limonene-4-ol in the starting mix-ture, without the pre-existing terpinene-4-ol). Additional terpinene-4-ol was found in the distillate (1 .04percent yield). The total yield for terpinene-4-ol (referred to the limonene-4-ol in the starting mixture, without the pre-existing terpinene-4-ol) was 97.8percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74.4% | With hydrogen In ethyl acetate at 25 - 125℃; for 24 h; Autoclave; Inert atmosphere | 32 g (0.204 mol) terpinolene epoxide (97.1 percent), 32 g (0.363 mol) ethyl acetate and 0.918 g (0.004 mol) copper chromite (CuCr204, barium promoted, Product No. AB120210, CAS no. 12018-10-9, from ABCR GmbH, Karlsruhe, Germany) were charged into an autoclave under nitrogen atmosphere. The mixture was pressurized with 5 bar H2 and then heated to 125°C under vigorous stirring. The mixture was stirred for 24 h at 125°C and then cooled to 25°C. The pressure was released and the catalyst was filtered off through a layer of diatomaceous earth. The remaining catalyst was washed with ethyl acetate (5 g). Filtrate and wash ethyl acetate were combined and ethyl acetate was distilled off at reduced pressure (distillation residue: 30.7 g). Quantitative GC (GC with internal standard) of the distillation residue showed a limonene-4-ol concentration of 75.33percent and a terpinene-4-ol concentration of 8.51 percent. This corresponds to a yield of 74.4percent for limonene-4-ol and 8.3percent for terpinene-4-ol. Total yield of limonene-4-ol and terpinene-4-ol was 82.7percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5 %Chromat. | With 6His-tagged Pseudomonas fluorescens PfO-1 Pfl_1841 2-methylenebornane synthase In pentane at 30℃; for 12 h; aq. buffer; Enzymatic reaction | General procedure: To 10 mL of assay buffer (50 mM PIPES, 100 mM NaCl, 15 mM MgCl2, 5 mM β-mercaptoethanol and 20percent glycerol, pH 6.7) and 60 μM of FPP, GPP or 2-MeGPP, was added 10 μM of purified Pfl_1841 protein. The enzymatic reaction was overlaid with 10 mL of pentane and incubated at 30 °C for 12 h. Following the incubation, the enzymatic products were extracted with 3.x.10 mL of pentane and the organic extracts were combined, dried over Na2SO4 and concentrated in vacuo to 200 μL for GC-MS analysis |