Peachflure CAS#: 63408-44-6; 凯望编码 (ChemWhat Code): 934198
Identification
| 英文名 | Peachflure |
| IUPAC Name | (Z)-icos-13-en-10-one |
| 分子结构 |  |
| CAS编号 | 63408-44-6 |
| 别名 | (13Z)-eicos-13-en-10-one, (Z)-13-eicosene-10-one, Z-icos-13-en-10-one, eicos-13c-en-10-one, cis-7-eicosen-11-one, Z-13-icosane-10-one |
| 分子式 | C20H38O |
| 分子量 | 294.515 |
| InChI | InChI=1S/C20H38O/c1-3-5-7-9-11-13-15-17-19-20(21)18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-19H2,1-2H3/b15-13- |
| InChI Key | HVUBXNQWXJBVHB-SQFISAMPSA-N |
| Canonical SMILES | O=C(CCCCCCCCC)CC\C=C/CCCCCC |
| Patent Information |
| No data available |
Physical Data
| Appearance | Colorless or light yellow oil |
| Boiling Point | 172 °C(Press: 1 Torr) |
| Melting Point, °C |
| 21~22 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 155 – 158 | 4-5 |
| 159 | 0.7 |
| 160 | 0.7 |
| 161 | 0.7 |
| 172 | 1 |
| 135-140 | 0.4 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.4545 | 589 | 20 |
| 1.4544 | 589 | 20 |
| 1.4546 | 589 | 20 |
| 1.4608 | 589 | 20 |
| 1.4542 | 589 | 20 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 100 |
| Chemical shifts | 1H | chloroform-d1 | 300 |
| Chemical shifts | 13C | chloroform-d1 | 75 |
| Chemical shifts | 1H | CDCl3 | |
| Chemical shifts | 13C | CDCl3 | |
| Chemical shifts | 1H | CCl4 | |
| Chemical shifts | 13C | CCl4 | |
| Spin-spin coupling constants | CCl4 | ||
| Spin-spin coupling constants | CDCl3 | ||
| NMR |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | CHCl3 | 3020 – 720 cm**(-1) |
| Bands | neat (no solvent) | 1725 cm**(-1) |
| Bands | CCl4 | 3015 – 1725 cm**(-1) |
| Bands | neat (no solvent) | 1720 – 730 cm**(-1) |
| IR |
| Description (Mass Spectrometry) |
| spectrum |
| gas chromatography mass spectrometry (GCMS), spectrum |
| spectrum, electron impact (EI) |
Route of Synthesis (ROS)
| Conditions | Yield |
| With hydrogen In hexane; ethyl acetate at 20℃; Experimental Procedure General procedure: To a solution of 20a-b (0.2 mmol) and quinolone (0.4 mmol) in ethyl acetate/hexane (5 mL/5 mL) atroom temperature was added 5% Pd/CaCO3 (0.02 mmol), and this was stirred under a H2 atmosphere.The reaction was monitored by 1H NMR, and when it was completed, the mixture was filtered andconcentrated under reduced pressure to afford 16a-b. | 97% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| For more detailed information, please visit ECHA C&L website |
| Source: European Chemicals Agency (ECHA) License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page. License URL: https://echa.europa.eu/web/guest/legal-notice Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446 Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database |
Other Data
| Transportation | No data available |
| Under the room temperature and away from light | |
| Storage | Under the room temperature and away from light |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 294.521 |
| logP | 8.71 |
| HBA | 1 |
| HBD | 0 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 17.07 |
| Rotatable Bond (RotB) | 16 |
| Matching Veber Rules | 1 |
| Bioactivity |
| In vitro: Efficacy |
| Quantitative Results |
| 1 of 1 | Results | component of sex pheromone of peach moth Carposina niponensis W. |
| Use Pattern |
| Often used as a pheromone |
| used in Peach Fruit Moth. |
| used in Carposina niponensis. |
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