beta-Damascenone CAS#: 23726-93-4; ChemWhat Code: 245675
Identification
| Product Name | beta-Damascenone |
| IUPAC Name | (E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one |
| Molecular Structure |  |
| CAS Registry Number | 23726-93-4 |
| EINECS Number | 207-322-2 |
| MDL Number | MFCD00101024 |
| Beilstein Registry Number | No data available |
| Synonyms | Damascenonβ-damascenoneE-β-damascenonedamascenonetrans-β-damascenone(E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one(E)-damascenone |
| Molecular Formula | C13H18O |
| Molecular Weight | 190.286 |
| InChI | InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+ |
| InChI Key | POIARNZEYGURDG-FNORWQNLSA-N |
| Canonical SMILES | C/C=C/C(=O)C1=C(C)C=CCC1(C)C |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| EP596493 | Fragrant peracetic acid-containing oxidizing composition | 1994 |
| US2003/24997 | Air freshening compositions, articles comprising same and methods | 2003 |
Physical Data
| Appearance | Colorless to light yellow liquid |
| Solubility | It is soluble in water as well as soluble in alcohol, benzene. |
| Flash Point | 88 ºC |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 85 – 105 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 116 – 118 | 13 |
| 51 | 0.08 |
| Description (Adsorption (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Enthalpy of adsorption | 152 | silica |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 24.84 | 600 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 24.84 | 151 |
| Chemical shifts | 1H | CDCl3 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | CCl4 | |
| Bands | neat (no solvent) | 2980 – 1610 cm**(-1) |
| Description (Mass Spectrometry) |
| gas chromatography mass spectrometry (GCMS), spectrum |
| gas chromatography mass spectrometry (GCMS), electron impact (EI), spectrum |
| electron impact (EI), spectrum |
| liquid chromatography mass spectrometry (LCMS), tandem mass spectrometry, spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Absorption maxima | methanol | 305, 226 | 2220, 13800 |
| Absorption maxima |
Route of Synthesis (ROS)
| Conditions | Yield |
| With toluene-4-sulfonic acid In toluene at 50℃; for 12h; Inert atmosphere; Glovebox; | 74% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Warning |
| GHS Hazard Statements | H315 (69.9%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (99.9%): May cause an allergic skin reaction [Warning Sensitization, Skin] H411 (99.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P272, P273, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, P391, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| 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 | 190.285 |
| logP | 3.407 |
| HBA | 1 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 17.07 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Cosmetics/dental/toilet |
| a body cleansing composition |
| a fabric conditioning composition |
| a fabric detergent composition |
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