-
Name
(3aR,4S,7R,7aS)-3a-methylhexahydro-4,7-epoxy-2-benzofuran-1,3-dione
- EINECS
- CAS No. 127380-62-5
- Density 1.409g/cm3
- Solubility
- Melting Point
- Formula C9H10 O4
- Boiling Point 339.7°C at 760 mmHg
- Molecular Weight 182.19
- Flash Point 154.1°C
- Transport Information
- Appearance
- Safety A poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating vapors.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 4,7-Epoxyisobenzofuran-1,3-dione,hexahydro-3a-methyl-, (3aa,4b,7b,7aa)-; (?à)-Palasonin
- PSA
- LogP
Hexahydro-3a-methyl-4,7-epoxyisobenzofuran-1,3-dione, (3a-alpha,4-beta,7-beta,7a-alpha)- Chemical Properties
Molecular Structure of Hexahydro-3a-methyl-4,7-epoxyisobenzofuran-1,3-dione, (3a-alpha,4-beta,7-beta,7a-alpha)- (CAS NO. 127380-62-5):
Systematic Name: 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a-methyl-, (3a-alpha,4-beta,7-beta,7a-alpha)-
Molecular Formula: C9H10O4
Molecular Weight: 182.173300 g/mol
XLogP3-AA: 0.2
H-Bond Donor: 0
H-Bond Acceptor: 4
Canonical SMILES: CC12C3CCC(C1C(=O)OC2=O)O3
Isomeric SMILES: C[C@]12[C@@H]3CC[C@H]([C@H]1C(=O)OC2=O)O3
InChI: InChI=1S/C9H10O4/c1-9-5-3-2-4(12-5)6(9)7(10)13-8(9)11/h4-6H,2-3H2,1H3/t4-,5+,6+,9+/m1/s1
InChIKey: RJXMWQSSXZMNIT-OLHMAJIHSA-N
Index of Refraction: 1.548
Molar Refractivity: 41.07 cm3
Molar Volume: 129.2 cm3
Surface Tension: 49.6 dyne/cm
Density: 1.409 g/cm3
Flash Point: 154.1 °C
Enthalpy of Vaporization: 58.32 kJ/mol
Boiling Point: 339.7 °C at 760 mmHg
Vapour Pressure: 9.01E-05 mmHg at 25 °C
BRN of Hexahydro-3a-methyl-4,7-epoxyisobenzofuran-1,3-dione, (3a-alpha,4-beta,7-beta,7a-alpha)- (CAS NO. 127380-62-5): 4938182
Hexahydro-3a-methyl-4,7-epoxyisobenzofuran-1,3-dione, (3a-alpha,4-beta,7-beta,7a-alpha)- Toxicity Data With Reference
| 1. | ipr-mus LD50:3100 µg/kg | CRTOEC Chemical Research in Toxicology. 3 (1990),318. |
Hexahydro-3a-methyl-4,7-epoxyisobenzofuran-1,3-dione, (3a-alpha,4-beta,7-beta,7a-alpha)- Safety Profile
A poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating vapors.
Hexahydro-3a-methyl-4,7-epoxyisobenzofuran-1,3-dione, (3a-alpha,4-beta,7-beta,7a-alpha)- Specification
Hexahydro-3a-methyl-4,7-epoxyisobenzofuran-1,3-dione, (3a-alpha,4-beta,7-beta,7a-alpha)- with cas registry number of 127380-62-5 is also known as 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a-methyl-, (3a-alpha,4-beta,7-beta,7a-alpha)- .
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