-
Name
IRITONE
- EINECS
- CAS No. 67801-38-1
- Density 0.927g/cm3
- Solubility
- Melting Point
- Formula C13H20O
- Boiling Point 276°Cat760mmHg
- Molecular Weight 192.301
- Flash Point 116.9°C
- Transport Information
- Appearance
- Safety Low toxicity by ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms TRIMETHYL CYCLOHEXENYL BUTENONE;Einecs 267-158-2;
- PSA 17.07000
- LogP 3.37000
Iritone Chemical Properties
Product Name: Iritone (CAS NO.67801-38-1)
Molecular Formula: C13H20O
Molecular Weight: 192.3g/mol
Mol File: 67801-38-1.mol
Einecs: 267-158-2
Boiling point: 276 °C at 760 mmHg
Flash Point: 116.9 °C
Density: 0.927 g/cm3
Surface Tension: 31.6 dyne/cm
Enthalpy of Vaporization: 51.45 kJ/mol
Vapour Pressure: 0.00491 mmHg at 25°C
XLogP3-AA: 2.7
H-Bond Donor: 0
H-Bond Acceptor: 1
Structure Descriptors of Iritone (CAS NO.67801-38-1):
IUPAC Name: (E)-4-(2,4,6-trimethylcyclohex-3-en-1-yl)but-3-en-2-one
Canonical SMILES: CC1CC(=CC(C1C=CC(=O)C)C)C
Isomeric SMILES: CC1CC(=CC(C1/C=C/C(=O)C)C)C
InChI: InChI=1S/C13H20O/c1-9-7-10(2)13(11(3)8-9)6-5-12(4)14/h5-7,10-11,13H,8H2,1-4H3/b6-5+
InChIKey: FETSKTIMHFKZNF-AATRIKPKSA-N
Iritone Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Chemical Toxicology. Vol. 30, Pg. 131S, 1992. | |
| rat | LD50 | oral | 5200mg/kg (5200mg/kg) | Food and Chemical Toxicology. Vol. 30, Pg. 131S, 1992. |
Iritone Consensus Reports
Reported in EPA TSCA Inventory.
Iritone Safety Profile
Low toxicity by ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.
Iritone Specification
Iritone ,its CAS NO. is 67801-38-1,the synonyms is 3-07-00-00646 (Beilstein Handbook Reference) ; 4-(2,4,6-Trimethyl-4-cyclohexen-1-yl)-3-buten-2-one ; BRN 3243121 ; EINECS 267-158-2 ; 3-Buten-2-one, 4-(2,4,6-trimethyl-3-cyclohexen-1-yl)- .
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