BLATTELLAQUINONE CAS#: 849762-24-9; 凯望编码 (ChemWhat Code): 1247136
Identification
| 英文名 | BLATTELLAQUINONE |
| IUPAC Name | (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate |
| 分子结构 |  |
| CAS编号 | 849762-24-9 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| 别名 | blattellaquinonegentisyl quinone isovalerate |
| 分子式 | C12H14O4 |
| 分子量 | 222.24 |
| InChI | InChI=1S/C12H14O4/c1-8(2)5-12(15)16-7-9-6-10(13)3-4-11(9)14/h3-4,6,8H,5,7H2,1-2H3 |
| InChI Key | JVMUMZYOAWLJQW-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(=O)OCC1=CC(=O)C=CC1=O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2006/19648 | GERMAN COCKROACH ATTRACTANT | 2006 |
Physical Data
| Appearance | Yellow solid powder |
| Solubility | Soluble in chloroform (a small amount) and methanol (a small amount) |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 46 – 47 | hexane |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 300 |
| Chemical shifts | 13C | chloroform-d1 | 75 |
| 1H | 600 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | potassium bromide |
| Description (Mass Spectrometry) | Comment (Mass Spectrometry) |
| EI (Electron impact), HRMS (High resolution mass spectrometry), Spectrum | |
| EI (Electron impact) | mol peak |
| HRMS (High resolution mass spectrometry), EI (Electron impact) | mol peak |
| EI (Electron impact), GCMS (Gas chromatography mass spectrometry) | |
| CI (Chemical ionization), GCMS (Gas chromatography mass spectrometry) |
Route of Synthesis (ROS)
| Conditions | Yield |
| With Oxone; 4-iodophenoxyacetic acid In 2,2,2-trifluoroethanol; water at 20℃; for 1h; | 98% |
| With oxone; 4-iodophenoxyacetic acid In 2,2,2-trifluoroethanol; water at 20℃; for 1h; | 98% |
| With ammonium cerium(IV) nitrate In water; acetonitrile at 20℃; for 0.5h; |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
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 | |
| 分子量 | 222.241 |
| logP | 0.986 |
| HBA | 4 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 60.44 |
| Rotatable Bond (RotB) | 5 |
| Matching Veber Rules | 2 |
| Use Pattern |
| german cockroach (Blattella germanica); synthetic pheromone of |
| Natural Product and Biological Activity Research First isolated from cockroach extracts, blattaquinone was named blattaquinone. Research has shown it to possess certain antibacterial, antifungal, and insect pheromone activities. Common Applications: Insect Chemical Ecology Research (Studying cockroach odor and signaling mechanisms); Natural Product Structure and Metabolic Pathway Research |
| Chemical Ecology and Behavior Research It acts as a warning or sex pheromone in insects and is therefore used in: Basic research on the development of insect attractants or behavior modulators; Research on model compounds for ecological repellents |
| Medicinal Chemistry and Chemical Biology Research Due to the reversible redox properties of its benzoquinone structure, it is used in the screening of drug lead compounds: Antimicrobial, antitumor, and antioxidant research models; Research on enzyme inhibitors or signaling molecules |
| Organic Synthesis Intermediate The quinone ester structure can be used as an intermediate in the synthesis of more complex quinone, naphthoquinone, or isophenone compounds; and as a raw material for the development of dyes, photosensitive materials, or polymerization initiators in fine chemicals (research phase). |
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