CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Colourless to yellow liquid; Sharp green irritating aroma |
|---|---|
| Boiling Point | 183.00 to 184.00 °C. @ 760.00 mm Hg |
| Solubility | very slightly |
| Density | 0.939-0.945 |
| Refractive Index | 1.493-1.499 |
| Kovats Retention Index | 1025 1036 |
COMPUTED DESCRIPTORS
| Molecular Weight | 129.23 g/mol |
|---|---|
| XLogP3 | 3.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 129.06122053 g/mol |
| Monoisotopic Mass | 129.06122053 g/mol |
| Topological Polar Surface Area | 44.4 Ų |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Complexity | 92.7 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
1-Isothiocyanato-3-methylbutane is a natural product found in Sinapis alba with data available.