3-OCTANOL CAS#: 589-98-0; ChemWhat Code: 24796
Identification
| Product Name | 3-OCTANOL |
| IUPAC Name | octan-3-ol |
| Molecular Structure |  |
| CAS Registry Number | 589-98-0 |
| EINECS Number | 209-667-4 |
| MDL Number | MFCD00004590 |
| Beilstein Registry Number | 1719310 |
| Synonyms | rac-3-octanol, 3-Octanol;CAS Number: 589-98-0; CAS No.: 589-98-0 |
| Molecular Formula | C5H6N2 |
| Molecular Weight | 94.116 |
| InChI | InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2 |
| InChI Key | CUYKNJBYIJFRCU-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CN=C1)N |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN111592459 | Carboxylic acid compound as well as preparation method and application thereof (by machine translation) | 2020 |
| EP2832233 | 1H-pyrrole-2,4-dicarbonyl-derivatives and their use as flavoring agents | 2015 |
| KR2015/26729 | METHOD FOR OXIDIZING ALCOHOLS | 2015 |
| EP1364933 | OPTICAL RESOLVER AND METHOD OF OPTICALLY RESOLVING ALCOHOL WITH THE SAME | 2003 |
Physical Data
| Appearance | Colorless transparent liquid |
| Solubility | No data available |
| Flash Point | 150 °F |
| Refractive index | n20/D 1.426(lit.) |
| Sensitivity | No data available |
| Melting Point, °C |
| -31 |
| -45 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 174.7 | |
| 86 – 87 | 24 |
| 71 – 72 | 13 |
| 175 – 177 | |
| 75 | 20 |
| 178 – 179 | |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.4208 – 1.4289 | 589 | 15-35 |
| 1.428 | 589 | 20 |
| 1.4268 | 589 | 20 |
| 1.427 | 589 | 20 |
| 1.4358 | 589 | 25 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 0.8112 – 0.8264 | 4 | 15-35 |
| 0.8214 | 4 | 20 |
| 0.8258 | 4 | 20 |
| 0.8361 | 4 | 0 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Stability constant of the complex with … | H2O | 25 | alpha cyclodextrin |
| Stability constant of the complex with … | H2O | 25 | β‐cyclodextrin |
| IR spectrum of the complex | CCl4 | lauric acid | |
| IR spectrum of the complex | CDCl3 | lauric acid | |
| Association with compound | -55 – 135 | lauric acid | |
| Association with compound |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 300 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 75 |
| Chemical shifts | 1H | chloroform-d1 | 300 |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 300 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 75.4 |
| Chemical shifts, Spectrum | 1H | d(4)-methanol | 400 |
| Chemical shifts | 13C | d(4)-methanol |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Bands | ||
| Spectrum | CCl4 | 25 |
| Spectrum | neat (no solvent) | 20 – 80 |
| Near IR spectrum | ||
| Near IR bands | ||
| Bands | CCl4 | 25 |
| Bands | CCl4 |
| Description (Mass Spectrometry) |
| spectrum |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), liquid chromatography mass spectrometry (LCMS), spectrum |
| gas chromatography mass spectrometry (GCMS), electron impact (EI), spectrum |
| electron impact (EI), spectrum |
| GCMS (Gas chromatography mass spectrometry), Spectrum |
| spectrum, chemical ionization (CI) |
| Description (UV/VIS Spectroscopy) |
| Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sodium carbonate decahydrate; dichlororuthenium(II) (p-cymene)(1,3,5-triaza-7-phosphaadamantane); hydrogen In water at 75℃; under 750.075 Torr; pH=7; Catalytic behavior; Schlenk technique; | A 81% B 17% |
| With Fe(bis[(diisopropylphosphino)ethyl]amine)(CO)(H)(BH4); potassium tert-butylate; isopropyl alcohol at 80℃; for 1h; Catalytic behavior; Reagent/catalyst; Inert atmosphere; | A 28% B 60% |
| With isopropyl alcohol under 760.051 Torr; for 2h; Inert atmosphere; Heating; | A 6 %Chromat. B 94 %Chromat. |
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 | Not dangerous goods |
| Store at low temperature, away from light. | |
| HS Code | No data available |
| Storage | Store at low temperature, away from light. |
| Shelf Life | 1 year |
| Market Price | USD |
| Use Pattern |
| 3-Aminopyridine CAS#: 462-08-8 is an intermediate in pesticides and dyes; pesticide raw materials; analytical reagents. |
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| Warshel Chemical Ltd | http://www.warshel.com/ |
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