4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENYL)-PHENOL CAS#: 10309-37-2; ChemWhat Code: 50257
Identification
| Product Name | 4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENYL)-PHENOL |
| IUPAC Name | 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol |
| Molecular Structure |  |
| CAS Registry Number | 10309-37-2 |
| EINECS Number | No data available |
| MDL Number | MFCD01707441 |
| Beilstein Registry Number | 3611720 |
| Synonyms | bakuchiol(S,E)-4-(3,7-dimethyl-3-vinylocta-1,6-dien-1- yl)phenol4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol(S,E)-4-(3,7-dimethyl-3-vinylocta-1,6-dien-1-yl)phenol(9S)-(+)-bakuchiol(+)-(S)-bakuchiol(+)-bakuchiol |
| Molecular Formula | C18H24O |
| Molecular Weight | 256.38 |
| InChI | InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1 |
| InChI Key | LFYJSSARVMHQJB-QIXNEVBVSA-N |
| Canonical SMILES | CC(=CCC[C@@](C)(C=C)/C=C/c1ccc(cc1)O)C |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2004/29871 | Pharmaceutical compounds for treating copd | 2004 |
Physical Data
| Appearance | Light golden yellow color viscous liquid |
| Solubility | Soluble in Alcohol and DMSO |
| Flash Point | No data available |
| Refractive index | 1.5563 |
| Sensitivity | No data available |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 146 – 147 | 0.8 |
| 145 – 147 | 0.7 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.5563 | 589 | 30 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | d(4)-methanol | 400 |
| Chemical shifts | 13C | d(4)-methanol | 100 |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 101 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Original Text (IR Spectroscopy) |
| Bands | neat liquid | |
| in KBr | IR (KBr) υmax 3350, 1650, 1530, 1245, 1010, 980, 922 cm-1. |
| Description (Mass Spectrometry) |
| electrospray ionisation (ESI), spectrum |
| liquid chromatography mass spectrometry (LCMS), tandem mass spectrometry, spectrum |
| time-of-flight mass spectra (TOFMS), liquid chromatography mass spectrometry (LCMS), spectrum |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum |
| high resolution mass spectrometry (HRMS), electron impact (EI), spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Log epsilon |
| methanol | 261 | ||
| ethanol | 260 | 4.26 | |
| Absorption maxima |
Route of Synthesis (ROS)
| Conditions | Yield |
| With pyridine at 20℃; for 5h; | 98% |
| With dmap In dichloromethane at 20℃; | 90.6% |
| With pyridine | 11mg |
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 | 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 | 256.388 |
| logP | 7.206 |
| HBA | 0 |
| HBD | 1 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 20.23 |
| Rotatable Bond (RotB) | 6 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENYL)-PHENOL CAS# 10309-37-2 has hypoglycemic and hypolipidemic, anti-inflammatory, antibacterial, antioxidant. |
| 4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENYL)-PHENOL CAS# 10309-37-2 has hepatoprotective, anticancer, antidepressant, and estrogen-like effects. |
| Cosmetics/dental/toilet |
| a skin care composition in combination with lactic acid and derivatives thereof, hydroquinone, tretinoin, dicarboxylic acid and derivatives thereof and niacinamide |
| treatment of atopic dermatitis in combination with Boswellic acid |
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Approved Manufacturers | |
| Ulcho Biochemical Ltd | http://www.ulcho.com/ |
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