Chemical Properties of «alpha» Isomethyl ionone (CAS 127-51-5)

«alpha» Isomethyl ionone

InChI
InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3
InChI Key
JRJBVWJSTHECJK-UHFFFAOYSA-N
Formula
C14H22O
SMILES
CC(=O)C(C)=CC1C(C)=CCCC1(C)C
Molecular Weight1
206.33
CAS
127-51-5
Other Names
  • 4-(2,6,6-Trimethyl 2-cyclohexen-1-yl)-3-methyl-3-buten-2-one
  • 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
  • «alpha»-Cetone
  • «alpha»-Ionone, isomethyl-
  • Cetone alpha
  • iso-«alpha»-methyl ionone
  • Isomethyl-«alpha»-ionone
  • Methyl-«alpha»-isoionone
  • 8-Methyl-«alpha»-ionone
  • NSC 66432
  • 3-methyl-4-(2,6,6-trimethyl-2-cyclohexenyl)-3-buten-2-one
  • 3-Methyl-4-(2,6,6-trimethylcyclohex-2-enyl)-but-3-en-2-one
  • 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
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Physical Properties

Property Value Unit Source
ΔfusH° 19.95 kJ/mol Joback Calculated Property
logPoct/wat 3.904 Crippen Calculated Property
McVol 190.230 ml/mol McGowan Calculated Property
Inp [1470.00; 1508.00]   Show Hide
Inp 1471.80 NIST
Inp 1480.00 NIST
Inp 1480.00 NIST
Inp 1481.00 NIST
Inp 1473.00 NIST
Inp 1474.00 NIST
Inp 1470.00 NIST
Inp 1478.00 NIST
Inp 1490.00 NIST
Inp 1494.00 NIST
Inp 1473.00 NIST
Inp 1484.00 NIST
Inp 1476.00 NIST
Inp 1481.00 NIST
Inp 1481.00 NIST
Inp 1482.00 NIST
Inp 1486.00 NIST
Inp 1473.00 NIST
Inp 1484.50 NIST
Inp Outlier 1508.00 NIST
Inp 1471.00 NIST
Inp 1479.00 NIST
Inp 1471.80 NIST
Ip [1848.00; 1900.00]   Show Hide
Ip 1877.00 NIST
Ip 1872.00 NIST
Ip 1900.00 NIST
Ip 1848.00 NIST

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Temperature Dependent Properties

Property Value Unit Temperature (K) Source
ΔvapH 69.50 kJ/mol 310.50 NIST

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [245.84; 664.49] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A-1.03930e+02
Coefficient B1.59780e+00
Coefficient C-1.28364e-03
Coefficient D4.54260e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 245.84 J/mol×K 273.00 Calculated Property
Cp,gas 320.79 J/mol×K 353.78 Calculated Property
Cp,gas 385.28 J/mol×K 434.56 Calculated Property
Cp,gas 440.74 J/mol×K 515.33 Calculated Property
Cp,gas 488.62 J/mol×K 596.11 Calculated Property
Cp,gas 530.35 J/mol×K 676.89 Calculated Property
Cp,gas 567.36 J/mol×K 757.67 Calculated Property
Cp,gas 601.10 J/mol×K 838.44 Calculated Property
Cp,gas 633.00 J/mol×K 919.22 Calculated Property
Cp,gas 664.49 J/mol×K 1000.00 Calculated Property

Similar Compounds

Methyl ionone II. Methyl ionone I. «alpha»-Ionone. 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-. Methylionone 4. Methyl ionone 3. 6-Methyl ionone. trans-«alpha»-Irone. «alpha»-Irone. cis-«alpha»-Irone. (E)-4-((1R,5S)-2,5,6,6-Tetramethylcyclohex-2-en-1-yl)but-3-en-2-one-rel-. Allyl «alpha»-ionone. Veltonal. 3,5,5,9-Tetramethyl-4a,5,6,7,8,9-hexahydro-2H-benzo[7]annulene. Abieta-7,11-diene.

Find more compounds similar to «alpha» Isomethyl ionone.

Sources

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