Chemical Properties of «alpha»-Ionone (CAS 127-41-3)

«alpha»-Ionone

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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+
InChI Key
UZFLPKAIBPNNCA-BQYQJAHWSA-N
Formula
C13H20O
SMILES
CC(=O)C=CC1C(C)=CCCC1(C)C
Molecular Weight1
192.30
CAS
127-41-3
Other Names
  • (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
  • (E)-«alpha»-Ionone
  • 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-
  • 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-
  • 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, trans
  • 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
  • 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, (E)-
  • 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one («alpha»-ionone)
  • 4-(2,6,6-trimethylcyclohex-2-ene-1-yl)-but-3-ene-2-one
  • trans-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
  • trans-«alpha»-Ionone
  • «alpha»-(E)-Ionone
  • «alpha»-Cyclocitrylideneacetone
Sources

Physical Properties

Property Value Unit Source
Δf 41.46 kJ/mol Joback Calculated Property
Δfgas -211.48 kJ/mol Joback Calculated Property
Δfus 18.67 kJ/mol Joback Calculated Property
Δvap 51.16 kJ/mol Joback Calculated Property
logPoct/wat 3.514 Crippen Calculated Property
Pc 2239.76 kPa Joback Calculated Property
Tboil 404.20 K NIST
Tc 792.17 K Joback Calculated Property
Tfus 321.44 K Joback Calculated Property
Vc 0.665 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 438.46 J/mol×K 574.13 Joback Calculated Property
ΔvapH 67.50 kJ/mol 309.5 NIST
ΔvapH 62.00 kJ/mol 437.5 NIST

Molecular Descriptors

Joback and Reid Groups
>C=O (nonring) 1
=CH- (ring) 1
=C< (ring) 1
=CH- 2
>C< (ring) 1
-CH3 4
>CH- (ring) 1
-CH2- (ring) 2

Similar Compounds

«alpha»-Ionone. Ionone. 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-. Methylionone 4. Methyl ionone 3. (E)-4-((1R,5S)-2,5,6,6-Tetramethylcyclohex-2-en-1-yl)but-3-en-2-one-rel-. 6-Methyl ionone. trans-«alpha»-Irone. cis-«alpha»-Irone. «alpha»-Irone. Allyl ionone 1. Allyl ionone 3. Allyl ionone 2. 3-Buten-2-one, 4-(1,2,6,6-tetramethyl-2-cyclohexen-1-yl)-. Allyl «alpha»-ionone.

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