Chemical Properties of 2,6,6-Trimethyl-2-cyclohexene-1,4-dione (CAS 1125-21-9)

2,6,6-Trimethyl-2-cyclohexene-1,4-dione

InChI
InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
InChI Key
AYJXHIDNNLJQDT-UHFFFAOYSA-N
Formula
C9H12O2
SMILES
CC1=CC(=O)CC(C)(C)C1=O
Molecular Weight1
152.19
CAS
1125-21-9
Other Names
  • 2,2,6-Trimethylcyclohex-2-en-1,4-dione (4-oxoisophorone)
  • 2,2,6-trimethyl-2-cyclohexene-1,4-dione (cetoisophorone)
  • 2,2,6-trimethylcyclohex-2-en-1,4-dione
  • 2,6,6-Trimethy-2-cyclohexene-1,4-dione (4-oxoisophorone)
  • 2,6,6-Trimethyl-2-cyclohexen-1,4-dione
  • 2,6,6-Trimethylcyclohex-2-en-1,4-dione
  • 2,6,6-trimethylcyclohex-2-ene-1,4-dione
  • 2-Cyclohexen-1,4-dione, 2,6,6-trimethyl
  • 2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-
  • 3,5,5-Trimethylcyclohex-2-en-1,4-dione
  • 3,5,5-trimethyl-2-cyclohexene-1,4-dione
  • 3,5,5-trimethylcyclohex-2-ene-1,4-dione
  • 4-Ketoisophorone
  • 4-Oxo-«alpha»-isophorone
  • 4-Oxoisophorone
  • Cyclohexen-1,4-dione, 2,6,6-trimethyl
  • Ketoisophorone
  • Oxoisophorone
  • Oxopholone
  • Oxophorone
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Physical Properties

Property Value Unit Source
ΔfH°gas -293.63 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 4.46 kJ/mol Joback Calculated Property
IE 9.36 eV Relay (1.0) Calculated Property
log10WS -1.34 Relay (1.0) Calculated Property
logPoct/wat 1.501 Crippen Calculated Property
McVol 125.650 ml/mol McGowan Calculated Property
Inp [1099.00; 1166.00]   Show Hide
Inp 1105.10 NIST
Inp 1105.10 NIST
Inp 1152.00 NIST
Inp 1139.00 NIST
Inp 1142.00 NIST
Inp 1142.00 NIST
Inp 1147.00 NIST
Inp 1108.00 NIST
Inp Outlier 1099.00 NIST
Inp 1117.00 NIST
Inp 1147.00 NIST
Inp 1145.00 NIST
Inp 1140.00 NIST
Inp 1113.00 NIST
Inp 1159.00 NIST
Inp 1142.00 NIST
Inp 1159.00 NIST
Inp 1142.10 NIST
Inp 1140.00 NIST
Inp 1141.00 NIST
Inp 1143.00 NIST
Inp 1138.00 NIST
Inp 1148.00 NIST
Inp 1150.00 NIST
Inp 1142.00 NIST
Inp 1157.00 NIST
Inp 1144.00 NIST
Inp 1140.00 NIST
Inp 1166.00 NIST
Inp 1147.00 NIST
Inp 1152.00 NIST
Inp 1105.10 NIST
Inp 1142.00 NIST
Inp 1138.00 NIST
Inp 1144.00 NIST
Inp 1117.00 NIST
Inp 1147.00 NIST
Inp 1143.00 NIST
Ip [1655.00; 1717.00]   Show Hide
Ip 1668.00 NIST
Ip 1710.00 NIST
Ip 1663.00 NIST
Ip 1668.00 NIST
Ip 1690.00 NIST
Ip 1672.00 NIST
Ip 1663.00 NIST
Ip 1677.00 NIST
Ip 1717.00 NIST
Ip 1671.00 NIST
Ip 1708.00 NIST
Ip 1706.00 NIST
Ip 1690.00 NIST
Ip 1693.00 NIST
Ip 1680.00 NIST
Ip 1655.00 NIST
Ip 1655.00 NIST
Ip 1655.00 NIST
Ip 1675.00 NIST
Ip 1706.00 NIST
Ip 1676.00 NIST
Ip 1663.00 NIST
Ip 1708.00 NIST
Ip 1676.00 NIST
Ip 1706.00 NIST
Ip 1671.00 NIST
Ip 1655.00 NIST
Ip 1668.00 NIST
Ip 1672.00 NIST
Tboil 490.54 K Relay (1.0) Calculated Property
Tfus 293.15 K Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Pressure Dependent Properties

Property Value Unit Pressure (kPa) Source
Tboilr 366.20 K 1.50 NIST

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [163.18; 439.97] 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-2.59500e+01
Coefficient B8.20760e-01
Coefficient C-5.11640e-04
Coefficient D1.56800e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 163.18 J/mol×K 273.00 Calculated Property
Cp,gas 207.32 J/mol×K 353.78 Calculated Property
Cp,gas 246.97 J/mol×K 434.56 Calculated Property
Cp,gas 282.60 J/mol×K 515.33 Calculated Property
Cp,gas 314.72 J/mol×K 596.11 Calculated Property
Cp,gas 343.82 J/mol×K 676.89 Calculated Property
Cp,gas 370.40 J/mol×K 757.67 Calculated Property
Cp,gas 394.95 J/mol×K 838.44 Calculated Property
Cp,gas 417.98 J/mol×K 919.22 Calculated Property
Cp,gas 439.97 J/mol×K 1000.00 Calculated Property

Similar Compounds

2-Cyclohexen-1-one, 2,6,6-trimethyl-. Isophorone. 2,5,6,6-Tetramethylcyclohexe-2-en-1-one. 3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene-2,5-dione. 2-Cyclohexen-1-one, 3,6,6-trimethyl-. 2-Cyclohexene-1,4-dione, 2-hydroxy-3,5,5-trimethyl-. 2-Cyclohexen-1-one, 3,5-dimethyl-. 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-methylene. 2-Cyclohexen-1-one, 3,4,4-trimethyl-. 2-methoxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione. Ethanone, 1-(1,3-dimethyl-3-cyclohexen-1-yl)-. 2,5,6-Trimethyl-2-cyclohexen-1-one. 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-(3-oxo-1-butenylidene). 2-Cyclohexen-1-one, 4-ethyl-3,4-dimethyl-. 9-(S)-Methyl-«delta»-5(10)-octalin-1,6-dione.

Find more compounds similar to 2,6,6-Trimethyl-2-cyclohexene-1,4-dione.

Sources

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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