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31499-72-6

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Basic Information
CAS No.: 31499-72-6
Name: DIHYDO-ALPHA-IONONE
Article Data: 48
Molecular Structure:
Molecular Structure of 31499-72-6 (DIHYDO-ALPHA-IONONE)
Formula: C13H22 O
Molecular Weight: 194.317
Synonyms: 3,4-Dihydro-a-ionone;4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butanone;Dihydro-a-ionone;a-7,8-Dihydroionone;
EINECS: 250-657-4
Density: 0.922 g/mL at 20oC(lit.)
Boiling Point: 90oC0.1 mm Hg(lit.)
Flash Point: 98oC
Hazard Symbols:
Risk Codes: 36/37/38
Safety: A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.
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Chemistry

Product Name: Dihydro-alpha-ionone (CAS NO.31499-72-6)


Molecular Formula: C13H22O
Molecular Weight: 194.31g/mol
Mol File: 31499-72-6.mol
Einecs: 250-657-4
Boiling point: 90 °C0.1 mm Hg(lit.)
Flash Point: 98 °C
Density: 0.922 g/mL at 20 °C(lit.)
Refractive index: n20/D 1.477
Surface Tension: 25.7 dyne/cm
Enthalpy of Vaporization: 49.49 kJ/mol
Vapour Pressure: 0.0146 mmHg at 25°C
XLogP3-AA: 2.8
H-Bond Donor: 0
H-Bond Acceptor: 1
Structure Descriptors of Dihydro-alpha-ionone (CAS NO.31499-72-6):
  IUPAC Name: 4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
  Canonical SMILES: CC1=CCCC(C1CCC(=O)C)(C)C
  InChI: InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3 
  InChIKey: JHJCHCSUEGPIGE-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

skn-rbt 500 mg/24H MOD

     FCTXAV    Food and Cosmetics Toxicology. 16 (1978),711.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.
Safety Information of Dihydro-alpha-ionone (CAS NO.31499-72-6):
Hazard Codes: XiIrritant
Risk Statements: 36/37/38  
36:  Irritating to the eyes 
37:  Irritating to the respiratory system 
38:  Irritating to the skin 
Safety Statements: 26-36
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 
36:  Wear suitable protective clothing

Specification

 Dihydro-alpha-ionone ,its CAS NO. is 31499-72-6,the synonyms is 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- ; 4-(2,2,6-Trimethyl-5-cyclohexen-1-yl)-2-butanone ; AI3-32481 ; EINECS 250-657-4 ; FEMA No. 3628 .