Physicochemical Properties
| Molecular Formula | C13H14O2 |
| Molecular Weight | 202.24906 |
| Exact Mass | 202.099 |
| CAS # | 19013-07-1 |
| PubChem CID | 177040 |
| Appearance | Yellow to brown liquid |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 329.8±42.0 °C at 760 mmHg |
| Flash Point | 147.7±21.4 °C |
| Vapour Pressure | 0.0±0.7 mmHg at 25°C |
| Index of Refraction | 1.531 |
| LogP | 3.23 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Heavy Atom Count | 15 |
| Complexity | 291 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | CC(=O)C1=CC2=C(C=C1)OC(C)(C)C=C2 |
| InChi Key | ZAJTXVHECZCXLH-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3 |
| Chemical Name | 1-(2,2-dimethylchromen-6-yl)ethanone |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| References |
[1]. Antifungal activity of a new phenolic compound from capitulum of a head rot-resistant sunflower genotype. J Chem Ecol. 2007 Dec;33(12):2245-53. Epub 2007 Nov 22. |
| Additional Infomation |
6-Acetyl-2,2-dimethyl-2H-1-benzopyran is a 1-benzopyran. 1-(2,2-Dimethylchromen-6-yl)ethanone has been reported in Helianthus hirsutus, Helianthella quinquenervis, and other organisms with data available. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~494.44 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (12.36 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 + to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.9444 mL | 24.7219 mL | 49.4438 mL | |
| 5 mM | 0.9889 mL | 4.9444 mL | 9.8888 mL | |
| 10 mM | 0.4944 mL | 2.4722 mL | 4.9444 mL |