GRANDLURE I CAS#: 30820-22-5; ChemWhat Code: 367477
Identification
| Product Name | GRANDLURE I |
| IUPAC Name | 2-(1-methyl-2-prop-1-en-2-ylcyclobutyl)ethanol |
| Molecular Structure |  |
| CAS Registry Number | 30820-22-5 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | grandisol, (+/-)-cis-1-methyl-2-(1-methylethenyl)cyclobutaneethanol, (+/-)-cis-2-(2-isopropenyl-1-methylcyclobutyl)ethanol, 2-isopropenyl-1-methylcyclobutaneethanol (grandisol), cis-2-(1-methyl-2-(prop-1-en-2-yl)cyclobutyl)ethanol, 2-(2-isopropenyl-1-methylcyclobutyl)ethan-1-ol, cis-2-Isopropenyl-1-methylcyclobutylethanol |
| Molecular Formula | C10H18O |
| Molecular Weight | 154.249 |
| InChI | InChI=1S/C10H18O/c1-8(2)9-4-5-10(9,3)6-7-11/h9,11H,1,4-7H2,2-3H3/t9-,10+/m0/s1 |
| InChI Key | SJKPJXGGNKMRPD-VHSXEESVSA-N |
| Canonical SMILES | CC(=C)[C@@H]1CC[C@]1(C)CCO |
| Patent Information |
| No data available |
Physical Data
| Appearance | Colorless liquid |
| Solubility | No data available |
| Flash Point | 78.5±15.0℃ |
| Refractive index | No data available |
| Sensitivity | No data available |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 100 – 110 | 17 |
| 73 | 1 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.4739 | 589 | 22 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 100 |
| Chemical shifts | 1H | CDCl3 | 300 |
| Chemical shifts | 13C | CDCl3 | 75 |
| Spin-spin coupling constants | CDCl3 | ||
| Chemical shifts | 1H | CDCl3, D2O |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | film | |
| Bands | neat (no solvent) | 3300 – 885 cm**(-1) |
| Bands | 3330 – 885 cm**(-1) |
| Description (Mass Spectrometry) |
| spectrum |
| spectrum, electron impact (EI) |
Route of Synthesis (ROS)
| Conditions | Yield |
| With pyridine In dichloromethane for 12h; Experimental Procedure An excess of acetic anhydride (125 μL, 1.25 mmol) and pyridine (125 μL) were added to grandisol (154 mg, 1.0 mmol) in CH2Cl2 (4 mL). The solution was stirred for 12 h, diluted with CH2Cl2 (20 mL), washed with aqueous HCl (10%) and with saturated NaHCO3. The organic layer was separated, dried over Na2SO4 , and concentrated. After flash chromatography (hexane/ethyl acetate:9/1), grandisyl acetate was obtained in 92% yield (180 mg). 1H NMR (200 MHz, CDCl3): d 1.19 (s, 3H), 1.32-2.30 (m, 12H), 2.46-2.67 (m, 1H), 3.97-4.19 (m,2H), 4.60-4.68 (m, 1H), 4.81-4.88 (m, 1H). 13C NMR (50 MHz, CDCl3): d 19.0, 20.8, 20.9, 23.1, 28.0, 28.9, 32.3, 41.1, 52.3, 61.9, 109.8, 144.8, 171.1. | 92% |
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 | Not dangerous goods |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD 1390/g |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 154.252 |
| logP | 2.963 |
| HBA | 1 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 20.23 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 2 |
| Use Pattern |
| GRANDLURE I CAS#: 30820-22-5 used as a pheromone. |
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| Warshel Chemical Ltd | http://www.warshel.com/ |
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