12-Methyltridecanal CAS#: 75853-49-5; 凯望编码 (ChemWhat Code): 74561
Identification
| 英文名 | 12-Methyltridecanal |
| IUPAC Name | 12-methyltridecanal |
| 分子结构 |  |
| CAS编号 | 75853-49-5 |
| EINECS Number | No data available |
| MDL Number | MFCD10000650 |
| Beilstein Registry Number | No data available |
| 别名 | 12-methyltridecan-1-al, 12-methyl-tridecanal, 12-methyltridecanal;CAS Number: 75853-49-5 |
| 分子式 | C14H28O |
| 分子量 | 212.372 |
| InChI | InChI=1S/C14H28O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h13-14H,3-12H2,1-2H3 |
| InChI Key | OQWNKUAZQSLNSR-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCCCCCCCCCC=O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| EP2832233 | 1H-pyrrole-2,4-dicarbonyl-derivatives and their use as flavoring agents | 2015 |
| EP2832234 | Imidazo[1,2-a]pyridine-ylmethyl-derivatives and their use as flavoring agents | 2015 |
Physical Data
| Appearance | Color to light yellow liquid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Comment (NMR Spectroscopy) |
| Chemical shifts | 1H | chloroform-d1 | |
| Chemical shifts | 13C | chloroform-d1 | |
| Spectrum | |||
| Spin-spin coupling constants | 1H-1H | ||
| Spin-spin coupling constants | CDCl3 | 1H-1H |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | neat (no solvent) | 2950 – 740 cm**(-1) |
| Bands | neat (no solvent) | 2975 – 1375 cm**(-1) |
| Description (Mass Spectrometry) |
| high resolution mass spectrometry (HRMS), APCI (atmospheric pressure chemical ionization), time-of-flight mass spectra (TOFMS), spectrum |
| gas chromatography mass spectrometry (GCMS), electron impact (EI), spectrum |
| CI (Chemical ionization), Spectrum |
| GCMS (Gas chromatography mass spectrometry), Spectrum |
| spectrum, chemical ionization (CI) |
Route of Synthesis (ROS)
| Conditions | Yield |
| With ozone In dichloromethane at -55℃; Temperature; Experimental Procedure 2.4 Step four dilute ozonation Dichloromethane (331 ml) and D (41.4 g) were successively added to the reaction vessel, and the temperature was lowered to -55°C. Under vigorous stirring, ozone was introduced into the reaction vessel. After the GC reaction was completed, ozone was stopped and ozone was slowly added dropwise. Ethyl ether, without drastic increase in temperature after dropping, the system temperature 10 ~ 30 ° C, adding water 82ml, liquid separation, dichloromethane phase was dried over anhydrous sodium sulfate, and concentrated to give a liquid product TM 38.9g, gas phase mass spectrometry purity 99.0% , Yield 93.5%. | 93.5% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
| Precautionary Statement Codes | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) 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 | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 212.376 |
| logP | 6.785 |
| HBA | 1 |
| HBD | 0 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 17.07 |
| Rotatable Bond (RotB) | 11 |
| Matching Veber Rules | 1 |
| Use Pattern |
| 12-Methyltridecanal CAS#: 75853-49-5 used as flavors of food. |
| 12-Methyltridecanal CAS#: 75853-49-5 used as fragrances of food. |
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