Cumin carbinol CAS#: 20834-59-7; ChemWhat Code: 231593
Identification
| Product Name | Cumin carbinol |
| IUPAC Name | pyridin-3-amine |
| Molecular Structure |  |
| CAS Registry Number | 20834-59-7 |
| EINECS Number | No data available |
| MDL Number | MFCD00021809 |
| Beilstein Registry Number | No data available |
| Synonyms | 2-methyl-1-p-tolylpropan-2-ol2-methyl-1-(4-methylphenyl)propan-2-ol2-methyl-1-p-tolyl-2-propanol2-Methyl-3-<4-methyl-phenyl>-propanol-(2) |
| Molecular Formula | C11H16O |
| Molecular Weight | 164.244 |
| InChI | InChI=1S/C11H16O/c1-9-4-6-10(7-5-9)8-11(2,3)12/h4-7,12H,8H2,1-3H3 |
| InChI Key | LABNAHQUILHURR-UHFFFAOYSA-N |
| Canonical SMILES | Cc1ccc(cc1)CC(C)(C)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2013/253204 | PYRAZOLE COMPOUNDS HAVING THERAPEUTIC EFFECT ON MULTIPLE MYELOMA | 2013 |
| US6500797 | Process for preparing β-ketoester fragrance pro-accords from 1,3-dioxan-4,6-diones | 2002 |
Physical Data
| Appearance | Colourless liquid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C |
| 42 – 43 |
| 40 – 51 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 109 – 110 | 13 |
| 115 – 116 | 13 |
| 110 – 112 | 12 |
| 102 | 8 |
| 86 – 88 | 1 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.507 | 589 | 25 |
| 1.5121 | 589 | 20 |
| 1.5106 | 589 | 30 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz | Original Text (NMR Spectroscopy) |
| Chemical shifts | 1H | chloroform-d1 | 400 | 1H NMR (400 MHz, CDCl3) δ 7.13 (d, 2H, J = 8.3 Hz), 7.10 (d, 2H, J = 8.3 Hz), 2.73 (s, 2H), 2.34 (s, 3H), 1.36 (s, 1H), 1.22 (s, 6H). |
| NMR | ||||
| Chemical shifts | 1H |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Bands |
| Comment (Mass Spectrometry) | Peak |
| Molecular peak | 149 m/z, 131 m/z, 106 m/z, 91 m/z, 77 m/z, 59 m/z, 43 m/z, 31 m/z |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sulfuric acid; acetic acid at 20℃; for 5.5h; | 93% |
| With sulfuric acid; acetic acid at 20℃; for 5h; Cooling with ice; | 10.8g |
| With sulfuric acid; acetic acid In water for 5h; Cooling with ice; | 10.8g |
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 | 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 | |
| Molecular Weight | 164.247 |
| logP | 2.683 |
| HBA | 1 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 20.23 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Cumin carbinol CAS#: 20834-59-7 used as the intermediate of flavor and fragrance products. |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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