HEXAKETOCYCLOHEXANE OCTAHYDRATE 97 CAS#: 527-31-1; ChemWhat Code: 791345
Identification
| Product Name | HEXAKETOCYCLOHEXANE OCTAHYDRATE 97 |
| IUPAC Name | cyclohexane-1,2,3,4,5,6-hexone |
| Molecular Structure |  |
| CAS Registry Number | 527-31-1 |
| EINECS Number | 208-412-4 |
| MDL Number | MFCD00149074 |
| Beilstein Registry Number | No data available |
| Synonyms | hexaketocyclohexane, 1,2,3,4,5,6-hexaketocyclohexane, cyclohexane-1,2,3,4,5,6-hexaone, hexaketocyclohexane octahydrate, cyclohexan-1,2,3,4,5,6-hexaone, cyclohexanehexaone, hexaoxocyclohexane |
| Molecular Formula | C6O6 |
| Molecular Weight | 168.0606 |
| InChI | InChI=1S/C6O6.8H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;;;;;;;;/h;8*1H2 |
| InChI Key | MQIMWEBORAIJPP-UHFFFAOYSA-N |
| Canonical SMILES | C1(=O)C(=O)C(=O)C(=O)C(=O)C1=O.O.O.O.O.O.O.O.O |
| Patent Information |
| No data available |
Physical Data
| Appearance | White powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) | Comment (Melting Point) |
| 99 | ||
| 96 – 98 | aq. acetic acid | |
| 99 – 100 | methanol, acetone | Decomposition. |
| Boiling Point, °C |
| 345 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 1.14 | 4 | 25 |
| 1.2 | 4 | -190 |
| 1.24 |
| Description (Adsorption (MCS)) | Solvent (Adsorption (MCS)) | Temperature (Adsorption (MCS)), °C | Partner (Adsorption (MCS)) |
| Further physical properties of the adsorbed molecule | aq. HClO4 | 22.9 | smooth platinum electrode |
Spectra
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Spectrum | nujol |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum | aq. NaCl | |
| Absorption maxima | aq. NaCl | 267 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With acetic acid for 5h; Reflux; | 94% |
| In methanol for 4h; Reflux; Experimental Procedure Synthesis of HAN ligand: A mixture of hexaketocyclohexane octahydrate(0.78 g, 2.50 mmol) and 1,2[phenylenediamine (0.89 g,8.25 mmol) in anhydrous methanol (50 mL) were added into a roundbottom flask (250 mL) settled on a magnetic stir rotor. A solution wasobtained and subsequently refluxed for 4 h. The achieved yellow-greensuspension was cooled to room temperature naturally. Then 0.90 g(yield, 94%, based on hexaketocyclohexane octahydrate) yellow-green flake solids could be separated from filtration by washing with methanol(3×15 mL) followed by drying under vacuum for 10 h. 1H NMR(400 MHz, CDCl3): 8.05 (s, 6H). 8.70 (d, 6H). | 94% |
| In methanol at 80℃; for 3h; | 92% |
| Stage #1: hexaketocyclohexane; 1,2-diamino-benzene With acetic acid In ethanol at 140℃; for 24h; Stage #2: With nitric acid for 3h; Heating; Further stages.; | 40% |
| Stage #1: hexaketocyclohexane; 1,2-diamino-benzene; acetic acid In ethanol at 140℃; for 24h; Heating / reflux; Stage #2: With nitric acid In water at 140℃; for 3h; Heating / reflux; | 40% |
| Stage #1: hexaketocyclohexane; 1,2-diamino-benzene With acetic acid In ethanol at 140℃; for 24h; Stage #2: With nitric acid at 140℃; for 3h; |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P271, P280, P302+P352, P304+P312, P304+P340, P312, P322, P363, 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 | Class 6.1; Packaging Group: II; UN Number: 2671 |
| Under the room temperature and away from light | |
| HS Code | 290621 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 168.062 |
| logP | -2.316 |
| HBA | 6 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 102.42 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| HEXAKETOCYCLOHEXANE OCTAHYDRATE 97 CAS#: 527-31-1 air sensitive |
Buy Reagent | |
| No reagent supplier? | Send quick inquiry to ChemWhat |
| Want to be listed here as a reagent supplier? (Paid service) | Click here to contact ChemWhat |
Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
| Want to be listed as an approved manufacturer (Requires approvement)? | Please download and fill out this form and send back to approved-manufacturers@chemwhat.com |
Contact Us for Other Help | |
| Contact us for other information or services | Click here to contact ChemWhat |