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Ionone

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Name

Ionone

EINECS 232-396-8
CAS No. 8013-90-9 Density 0.944 g/cm3
PSA 34.14000 LogP 7.17230
Solubility insoluble Melting Point N/A
Formula C13H20O Boiling Point 254.8 °C at 760 mmHg
Molecular Weight 192.33 Flash Point 121.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 8013-90-9 (Ionone) Hazard Symbols R42/43:May cause sensitization by inhalation and skin contact.;
Synonyms

Irisone;beta-lonone;Iraldeine;Lonone (mixed isomers);

 

Ionone Chemical Properties

The Molecular Structure of Ionone (CAS NO.8013-90-9):

IUPAC Name: (E)-4-(2,6,6-Trimethylcyclohex-2-en-1-yl)but-3-en-2-one 
Molecular Formula: C13H20O
Molecular Weight: 192.3 g/mol 
Density: 0.944 g/cm3
Boiling Point: 254.8 °C at 760mmHg
Flash Point: 121.3 °C
Molar Volume: 203.6cm3
Molar Refractivity: 61.7cm3
Surface Tension: 33.6dyne/cm
Enthalpy of Vaporization: 49.23kJ/mol
Vapour Pressure: 0.0169mmHg at 25 °C
Index of Refraction: 1.517
XLogP3-AA: 3
H-Bond Acceptor: 1
Rotatable Bond Count: 2
Tautomer Count: 12
Exact Mass: 192.151415
MonoIsotopic Mass: 192.151415
Topological Polar Surface Area: 17.1
Heavy Atom Count: 14 
Canonical SMILES: CC1=CCCC(C1C=CC(=O)C)(C)C
Isomeric SMILES: CC1=CCCC(C1/C=C/C(=O)C)(C)C
InChI: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+
InChIKey: UZFLPKAIBPNNCA-BQYQJAHWSA-N
EINECS: 232-396-8
Product Categories: Biochemistry; Monocyclic Monoterpenes; Terpenes

Ionone Uses

 Ionone (CAS NO.8013-90-9) can be used as synthetic food flavouring.

Ionone Production

 Ionone can be made from citral and acetone with calcium oxide as a basic heterogeneous catalysis. The nucleophilic addition of the carbanion 3 of acetone 1 to the carbonylgroup on citral 4 is base catalysed. The aldol condensation product 5 eliminates water through the enolate ion 6 to the pseudoionone 7.

The reaction proceeds by acid catalysis where the double bond in 7 opens to form the carbocation 8. A rearrangement reaction of the carbocation follows with ring closure to 9. Finally a hydrogen atom can be abstracted from 9 by an acceptor molecule (Y) to form either 10 (extended conjugated system) or 11.

Ionone Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 2605mg/kg (2605mg/kg) Behavioral: Anticonvulsant
Behavioral: Sleep
Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 46, Pg. 77, 1957.
rat LD50 oral 4590mg/kg (4590mg/kg) Behavioral: Somnolence (General Depressed Activity)
Behavioral: Tremor
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

Ionone Consensus Reports

Reported in EPA TSCA Inventory.

Ionone Safety Profile

RTECS: NO0700000
Moderately toxic by subcutaneous route.Mildly toxic by ingestion.Caution: May cause allergic reactions.Mutation data reported.

Ionone Specification

 Ionone (CAS NO.8013-90-9) also can be called for Copaiba extract (resinoid) (South American spp. of Copaifera L.) ;
FEMA No. 2595 ; Iraldeine ; Irisone ; Lonone (mixed isomers) ; UNII-8IP66F9ODG ; beta-lonone ; beta-lonone (natural) . When heated to decomposition it emits acrid smoke and fumes.

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