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| Name |
4,6-Dimethyl-8-tert-butylcoumarin |
EINECS | N/A |
| CAS No. | 17874-34-9 | Density | 1.056g/cm3 |
| PSA | 30.21000 | LogP | 3.70730 |
| Solubility | N/A | Melting Point |
88 °C |
| Formula | C15H18O2 | Boiling Point | 351.3°Cat760mmHg |
| Molecular Weight | 230.30222 | Flash Point | 146.4°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Low toxicity by ingestion and skin contact. A skin irritant. When heated to decomposition it emits toxic fumes of NOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols |
|
| Synonyms |
8-tert-butyl-4,6-dimethyl-2-benzopyrone;2H-1-Benzopyran-2-one, 8-(1,1-dimethylethyl)-4,6-dimethyl-;4,6-DIMETHYL-8-TERT-BUTYLCOUMARIN |
4,6-Dimethyl-8-tert-butylcoumarin Chemical Properties
Molecule structure of 4,6-Dimethyl-8-tert-butylcoumarin (CAS NO.17874-34-9) :
IUPAC Name: 8-tert-butyl-4,6-dimethylchromen-2-one
Molecular Weight: 230.30222 g/mol
Molecular Formula: C15H18O2
Density: 1.056 g/cm3
Boiling Point: 351.3 °C at 760 mmHg
Flash Point: 146.4 °C
Molar Volume: 218 cm3
Polarizability: 26.83*10-24 cm3
Surface Tension: 36.2 dyne/cm
Enthalpy of Vaporization: 59.6 kJ/mol
Vapour Pressure: 4.14E-05 mmHg at 25 °C
XLogP3-AA: 3.9
H-Bond Acceptor: 2
Rotatable Bond Count: 1
Exact Mass: 230.13068
MonoIsotopic Mass: 230.13068
Topological Polar Surface Area: 26.3
Heavy Atom Count: 17
Complexity: 348
Canonical SMILES: CC1=CC(=C2C(=C1)C(=CC(=O)O2)C)C(C)(C)C
InChI: InChI=1S/C15H18O2/c1-9-6-11-10(2)8-13(16)17-14(11)12(7-9)15(3,4)5/h6-8H,1-5H3
InChIKey: SIOLFBILQBRZOC-UHFFFAOYSA-N
EINECS of 4,6-Dimethyl-8-tert-butylcoumarin (CAS NO.17874-34-9) : 241-827-9
4,6-Dimethyl-8-tert-butylcoumarin Toxicity Data With Reference
| 1. | skn-gpg 100% MLD | FCTXAV Food and Cosmetics Toxicology. 18 (1980),671. | ||
| 2. | orl-mus LD50:>5 g/kg | FCTXAV Food and Cosmetics Toxicology. 18 (1980),671. | ||
| 3. | skn-gpg LD50:>5 g/kg | FCTXAV Food and Cosmetics Toxicology. 18 (1980),671. |
4,6-Dimethyl-8-tert-butylcoumarin Consensus Reports
Reported in EPA TSCA Inventory.
4,6-Dimethyl-8-tert-butylcoumarin Safety Profile
Low toxicity by ingestion and skin contact. A skin irritant. When heated to decomposition it emits toxic fumes of NOx.
4,6-Dimethyl-8-tert-butylcoumarin Specification
4,6-Dimethyl-8-tert-butylcoumarin (CAS NO.17874-34-9) is also called 8-Tert-butyl-4,6-dimethyl-2-benzopyrone ; 2H-1-Benzopyran-2-one, 8-(1,1-dimethylethyl)-4,6-dimethyl- ; 8-Tert-Butyl-4,6-dimethylcoumarin .
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