2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)-1,4-naphthoquinone CAS#: 81818-54-4; ChemWhat Code: 1188114
Identification
| Product Name | 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)-1,4-naphthoquinone |
| IUPAC Name | 2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione |
| Molecular Structure |  |
| CAS Registry Number | 81818-54-4(84-80-0) |
| EINECS Number | 201-564-2 |
| MDL Number | MFCD00214063 |
| Beilstein Registry Number | No data available |
| Synonyms | vitamin K1, 2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecaenyl]naphthoquinone, Vitamin K, Vitamin K1, vitamin K2, vitamin K1, 2-methyl-3-((E)-3,7,11,15-tetramethyl-hexadec-2-enyl)-[1,4]naphthoquinone |
| Molecular Formula | C31H46O2 |
| Molecular Weight | 450.696 |
| InChI | InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 |
| InChI Key | MBWXNTAXLNYFJB-NKFFZRIASA-N |
| Canonical SMILES | CC1=C(C(=O)c2ccccc2C1=O)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| EP679394 | Menatetronome derivative as antiarteriosclerotic agent | 1995 |
Physical Data
| Appearance | Yellow to orange clarified viscous liquid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.5253 | 589 | 20 |
| 1.5249 | 589 | 25 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 0.96 | 30 | |
| 0.9569 | 20 | 20 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Partner (Association (MCS)) |
| Further physical properties of the complex | dimethylsulfoxide | hydroxylamine, sodium methoxide, methanol |
| Further physical properties of the complex | CHCl3 | octadecyltrichlorosilane, SnO2 |
| Stability constant of the complex with … |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | CDCl3 | 500 | |
| Spectrum | 13C | |||
| Spin-spin coupling constants | ||||
| NOE | ||||
| Chemical shifts | 1H | benzene-d6 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | CH2Cl2 | 1658 – 1596 cm**(-1) |
| Bands | CCl4 | 1663 cm**(-1) |
| Bands | neat (no solvent) | 2940 – 700 cm**(-1) |
| IR | ||
| Spectrum |
| Description (UV/VIS Spectroscopy) |
| Absorption maxima |
| UV/VIS |
| 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)-1,4-naphthoquinone CAS#: 81818-54-4 UV |  |
Route of Synthesis (ROS)
| Conditions | Yield |
| With oxygen; Mn(dtbpy)2(OTf)2 In methanol; 2,2,2-trifluoroethanol at 20℃; under 760.051 Torr; for 12h; Schlenk technique; Irradiation; | 43% |
| Multi-step reaction with 2 steps 1: methylene blue, O2 / ethanol / Irradiation 2: O2 / cyclohexane / Irradiation |
Safety and Hazards
| GHS Hazard Statements | H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| SDS | English Version |
| Precautionary Statement Codes | P273, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | No data available |
| Storage | Store in a dry and cool place, keep away from light, moisture, heat and oxygen. |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 450.705 |
| logP | 11.491 |
| HBA | 2 |
| HBD | 0 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 34.14 |
| Rotatable Bond (RotB) | 14 |
| Matching Veber Rules | 1 |
| Use Pattern |
| 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)-1,4-naphthoquinone CAS#: 81818-54-4 is commonly used in pharmaceutical raw materials |
| 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)-1,4-naphthoquinone CAS#: 81818-54-4 as a food fortifier |
| 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)-1,4-naphthoquinone CAS#: 81818-54-4 used in infant food; also used in vitamin k1 deficiency and low thrombin. |
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Approved Manufacturers | |
| Ulcho Biochemical Ltd | http://www.ulcho.com/ |
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