CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Colorless liquid with a sharp odor; [Merck Index] |
|---|---|
| Color/Form | Colorless liquid |
| Odor | Sharp persistent odor |
| Boiling Point | BP: 110 °C at 0.2 mm Hg |
| Flash Point | > 113 degrees C (> 235 degrees F) - closed cup |
| Solubility | Soluble in oils; Slightly soluble in water |
| Density | Specific density: 1.021 at 22.6 °C/4 °C |
| Optical Rotation | Specific optical rotation: -76.5 deg at 25 °C/D (concn = 3.4 in CH3OH) |
| Decomposition | Hazardous decomposition products formed under fire conditions. - Carbon oxides |
| Odor Threshold | Aroma threshold values: Detection: 5.7 ppm |
| Refractive Index | Index of refraction: 1.4730 at 21.8 °C/D |
| Other Experimental Properties | Colorless oil. Index of refraction: 1.486 at 23 °C/D. Specific optical rotation: -73 deg at 25 °C/D (concn = 1 in CH3OH) /Jasmonic acid/ |
| Chemical Classes | Biological Agents -> Plant Oils and Extracts |
COMPUTED DESCRIPTORS
| Molecular Weight | 224.30 g/mol |
|---|---|
| XLogP3 | 1.9 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Exact Mass | 224.14124450 g/mol |
| Monoisotopic Mass | 224.14124450 g/mol |
| Topological Polar Surface Area | 43.4 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 281 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester is a natural product found in Artemisia tridentata with data available.