CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Isosafrole is a colorless fragrant liquid with odor of anise. Used in small quantities in root beer and sarsaparilla flavors. |
|---|---|
| Color/Form | Colorless liquid |
| Odor | Fragrant |
| Boiling Point | 487 °F at 760 mmHg (NTP, 1992) |
| Melting Point | 8.2 °C |
| Solubility | Practically insoluble in water |
| Density | 1.1224 at 68 °F (NTP, 1992) - Denser than water; will sink |
| Vapor Pressure | 0.02 [mmHg] |
| Stability/Shelf Life | Stable under recommended storage conditions. |
| Decomposition | Hazardous decomposition products formed under fire conditions. - Carbon oxides |
| Refractive Index | Index of refraction: 1.576 at 20 °C |
| Collision Cross Section | 138.4 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
| Kovats Retention Index | 1296 1296 1357 1360 1355 1298 |
| Other Experimental Properties | trans-Isosafrole is more stable |
| Chemical Classes | Other Classes -> Other Aromatic Compounds |
COMPUTED DESCRIPTORS
| Molecular Weight | 162.18 g/mol |
|---|---|
| XLogP3 | 3.1 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 162.068079557 g/mol |
| Monoisotopic Mass | 162.068079557 g/mol |
| Topological Polar Surface Area | 18.5 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 177 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Isosafrole is a colorless fragrant liquid with odor of anise. Used in small quantities in root beer and sarsaparilla flavors.