HEXAKETOCYCLOHEXANE OCTAHYDRATE 97 CAS#: 527-31-1; 凯望编码 (ChemWhat Code): 791345
Identification
| 英文名 | HEXAKETOCYCLOHEXANE OCTAHYDRATE 97 |
| IUPAC Name | cyclohexane-1,2,3,4,5,6-hexone |
| 分子结构 |  |
| CAS编号 | 527-31-1 |
| EINECS Number | 208-412-4 |
| MDL Number | MFCD00149074 |
| Beilstein Registry Number | No data available |
| 别名 | 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 |
| 分子式 | C6O6 |
| 分子量 | 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 | |
| 分子量 | 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 |
试剂采购 | |
| 没有试剂厂商? | 向凯望发送快速询价 |
| 想要被列为试剂厂商? (付费服务) | 点击这里联系凯望 |
认证生产商 | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
| 想要被列为认证生产商 (需要通过认证)? | 请下载并填写 这份表格并发邮件到approved-manufacturers@chemwhat.com |
其他供应商 | |
| Watson International Limited | 访问Watson官网 |
如需其他帮助，请联系我们 | |
| 联系我们获取其它信息或服务 | 点击这里联系凯望 |