CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Boiling Point | 228.00 to 229.00 °C. @ 760.00 mm Hg |
| Melting Point | 228 - 229 °C |
| Kovats Retention Index | 1294 1281 1276.8 1288.2 1278 1285 1280 1279 1279.2 1267 1283 1263 1281 1302 1281 1277 1291.7 1279 1286 1283.1 1281 1278 1279 1281 |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H227:Flammable liquids |
| Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P280:Wear protective gloves/protective clothing/eye protection/face protection. P370+P378:In case of fire: Use … for extinction. P403+P235:Store in a well-ventilated place. Keep cool. P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 198.30 g/mol |
|---|---|
| XLogP3 | 3.6 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 198.161979940 g/mol |
| Monoisotopic Mass | 198.161979940 g/mol |
| Topological Polar Surface Area | 26.3 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 199 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 3 |
| 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
(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl acetate is a natural product found in Origanum cordifolium, Thapsia maxima, and other organisms with data available.