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| CAS No.: | 583-80-2 |
|---|---|
| Name: | 4-Methyltropolone |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C8H8O2 |
| Molecular Weight: | 136.15 |
| Synonyms: | 4-methyl-tropolone;4-Methyl-tropolon;2,4,6-CYCLOHEPTATRIEN-1-ONE,2-HYDROXY-4-METHYL;2-hydroxy-4-methyl-2,4,6-cycloheptatrien-1-one;2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-methyl-; |
| Density: | 1.199g/cm3 |
| Boiling Point: | 288.5°C at 760 mmHg |
| Flash Point: | 121.2°C |
| Safety: | Poison by subcutaneous and intravenous routes. Moderately toxic by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES. |
| PSA: | 37.30000 |
| LogP: | 1.06080 |
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Chemistry
Molecule structure of 4-Methyl-tropolone (CAS NO.583-80-2):
IUPAC Name: 2-Hydroxy-6-methylcyclohepta-2,4,6-trien-1-one
Molecular Weight: 136.14792 g/mol
Molecular Formula: C8H8O2
Density: 1.199 g/cm3
Boiling Point: 288.5 °C at 760 mmHg
Flash Point: 121.2 °C
Index of Refraction: 1.574
Molar Refractivity: 37.51 cm3
Molar Volume: 113.5 cm3
Polarizability: 14.87×10-24 cm3
Surface Tension: 47.6 dyne/cm
Enthalpy of Vaporization: 61.24 kJ/mol
Vapour Pressure: 0.000258 mmHg at 25 °C
XLogP3-AA: 1.4
H-Bond Donor: 1
H-Bond Acceptor: 2
Tautomer Count: 11
Exact Mass: 136.05243
MonoIsotopic Mass: 136.05243
Topological Polar Surface Area: 37.3
Heavy Atom Count: 10
Complexity: 244
Canonical SMILES: CC1=CC(=O)C(=CC=C1)O
InChI: InChI=1S/C8H8O2/c1-6-3-2-4-7(9)8(10)5-6/h2-5H,1H3,(H,9,10)
InChIKey of 4-Methyl-tropolone (CAS NO.583-80-2): OTXSBWFUHZIFLR-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | ipr-mus LD50:535 mg/kg | JMCMAR Journal of Medicinal Chemistry. 6 (1963),755. | ||
| 2. | scu-mus LD50:189 mg/kg | NYKZAU Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. 53 (1957),918. | ||
| 3. | ivn-mus LD50:51 mg/kg | NYKZAU Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. 53 (1957),918. |
Safety Profile
Poison by subcutaneous and intravenous routes. Moderately toxic by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.
Specification
4-Methyl-tropolone (CAS NO.583-80-2) is also named as 2-Hydroxy-4-methyl-2,4,6-cycloheptatrien-1-one ; 4-08-00-00314 (Beilstein Handbook Reference) ; BRN 2040642 ; 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-methyl- .