CHEMICAL AND PHYSICAL PROPERTIES
| Kovats Retention Index | 1427.1 |
|---|
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 196.33 g/mol |
|---|---|
| XLogP3 | 3.9 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Exact Mass | 196.182715385 g/mol |
| Monoisotopic Mass | 196.182715385 g/mol |
| Topological Polar Surface Area | 17.1 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 205 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
4-(2,2,6-Trimethylcyclohexyl)-2-butanone is a natural product found in Phormidium and Nicotiana tabacum with data available.