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Basic Information
CAS No.: 67801-38-1
Name: IRITONE
Molecular Structure:
Molecular Structure of 67801-38-1 (IRITONE)
Formula: C13H20O
Molecular Weight: 192.301
Synonyms: TRIMETHYL CYCLOHEXENYL BUTENONE;Einecs 267-158-2;
Density: 0.927g/cm3
Boiling Point: 276°Cat760mmHg
Flash Point: 116.9°C
Safety: Low toxicity by ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 17.07000
LogP: 3.37000
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Chemistry

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

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.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Low toxicity by ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.

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)- .