HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Hydroxy-4-methylcyclohexanone
4-hydroxy-4-methylcyclohexan-1-one · 4-Hydroxy-4-methylcyclohexanone · Cyclohexanone, 4-hydroxy-4-methyl- · EOS-61241 · 4-Methyl-4-hydroxycyclohexanone · 4β-Hydroxy-4-methyl-1-cyclohexanone
Identifiers & Physical Properties
| CAS No. | 17429-02-6 |
|---|---|
| Molecular formula | C7H12O2 |
| Average molar mass | 128.17 g/mol |
| Monoisotopic mass | 128.08372962 g/mol |
| SMILES | CC1(O)CCC(=O)CC1 |
| InChIKey | MACNVPBGMHPCML-UHFFFAOYSA-N |
| PubChem CID | 28539 |
| EC No. | 819-781-1 |
| DTXSID | DTXSID40169807 |
Chemical & Physical Properties
| XLogP | 0 |
|---|---|
| Topological polar surface area | 37.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 119 |
| Chemical classes | Other Classes -> Aliphatic Ketones, Other |
| Melting point | 199-200℃ |
| Boiling point | 222.1±33.0 °C(Predicted) |
| Density | 1.082±0.06 g/cm3(Predicted) |
| Storage conditions | Store at -20°C |
| Physical state | 38°C Liquid |
| pKa (acidity coefficient) | 14.69±0.20(Predicted) |
| Color | White to light yellow |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319 |
| GHS precautionary statements | P261-P305+P351+P338 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazards summary | See Cyclohexanone. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H302-H315-H319 |
| GHS precautionary statements | P261-P305+P351+P338 |
Applications & Uses
Uses
4-Hydroxy-4-methylcyclohexanone is a useful synthetic reagent extracted from patent JP2009022162A. 4-Hydroxy-4-methylcyclohexanone can be used to synthesize trans-4-amino-1-methylcyclohexanol which is intermediate of pharmaceutical synthesis[1].