76231-76-0
Product Name:
ALPHA+BETA-THUJONE
Formula:
C10H16O
Synonyms:
(−)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
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CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | Colorless or almost colorless liquid |
|---|---|
| Boiling Point | 203 °C |
| Solubility | Practically insoluble in water |
| Density | Specific gravity: 0.915-0.919 at 20 °C/20 °C |
| Stability/Shelf Life | Stable under recommended storage conditions. /Alpha-Thujone/ |
| Decomposition | Hazardous decomposition products formed under fire conditions. - Carbon oxides. /Alpha-Thujone/ |
| Other Experimental Properties | BP: 83.8 - 84.1 °C at 17 mm Hg. Specific gravity: 0.9109 at 25 °C/4 °C. Index of refraction: 1.4490. Specific optical rotation: -19.2 deg at 20 °C/D. /alpha-Thujone/ |
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 | 152.23 g/mol |
|---|---|
| XLogP3 | 2.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 152.120115130 g/mol |
| Monoisotopic Mass | 152.120115130 g/mol |
| Topological Polar Surface Area | 17.1 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 207 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |