Chemical Properties of «alpha»-Irone (CAS 79-69-6)

«alpha»-Irone

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InChI
InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11-,13+/m0/s1
InChI Key
JZQOJFLIJNRDHK-MDQMCFMNSA-N
Formula
C14H22O
SMILES
CC(=O)C=CC1C(C)=CCC(C)C1(C)C
Molecular Weight1
206.32
CAS
79-69-6
Other Names
  • 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-
  • 4-(2,5,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-one
  • 4-(2,5,6,6-tetramethylcyclohex-2-enyl)but-3-en-2-one
  • 6-Methyl-«alpha»-ionone
  • Ionone 6-Methyl, «alpha»
  • Methyl-«alpha»-ionone
  • «alpha»-Ionone, 6-methyl-
  • «alpha»-Ionone, methyl-
  • «alpha»-Methyl-ionone
Sources

Physical Properties

Property Value Unit Source
Δf 42.17 kJ/mol Joback Calculated Property
Δfgas -252.46 kJ/mol Joback Calculated Property
Δfus 22.33 kJ/mol Joback Calculated Property
Δvap 53.08 kJ/mol Joback Calculated Property
logPoct/wat 3.76 Crippen Calculated Property
Pc 1989.43 kPa Joback Calculated Property
Tboil 592.34 K Joback Calculated Property
Tc 806.59 K Joback Calculated Property
Tfus 328.47 K Joback Calculated Property
Vc 0.72 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 490.54 J/mol×K 592.34 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
>C=O (nonring) 1
=CH- (ring) 1
=C< (ring) 1
=CH- 2
>C< (ring) 1
-CH3 5
>CH- (ring) 2
-CH2- (ring) 1

Similar Compounds

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

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