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

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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-Cyclohexene-1,4-dione, 2,6,6-trimethyl-
  • 4-Oxoisophorone
  • 2,2,6-trimethylcyclohex-2-en-1,4-dione
  • 2,6,6-Trimethyl-2-cyclohexen-1,4-dione
  • 2,6,6-trimethylcyclohex-2-ene-1,4-dione
  • 2-Cyclohexen-1,4-dione, 2,6,6-trimethyl
  • 3,5,5-trimethyl-2-cyclohexene-1,4-dione
  • 3,5,5-Trimethylcyclohex-2-en-1,4-dione
  • 3,5,5-trimethylcyclohex-2-ene-1,4-dione
  • 4-Ketoisophorone
  • Ketoisophorone
  • Oxoisophorone
  • Oxopholone
  • 4-Oxo-«alpha»-isophorone
  • 2,6,6-Trimethylcyclohex-2-en-1,4-dione
  • 2,2,6-Trimethylcyclohex-2-en-1,4-dione (4-oxoisophorone)
  • 2,6,6-Trimethy-2-cyclohexene-1,4-dione (4-oxoisophorone)
  • Oxophorone
  • Cyclohexen-1,4-dione, 2,6,6-trimethyl
  • 2,2,6-trimethyl-2-cyclohexene-1,4-dione (cetoisophorone)
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Physical Properties

Property Value Unit Source
Δf -180.99 kJ/mol Joback Calculated Property
Δfgas -388.62 kJ/mol Joback Calculated Property
Δfus 4.46 kJ/mol Joback Calculated Property
Δvap 44.35 kJ/mol Joback Calculated Property
log10WS -1.66 Crippen Calculated Property
logPoct/wat 1.501 Crippen Calculated Property
McVol 125.650 ml/mol McGowan Calculated Property
Pc 3299.15 kPa Joback 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 1147.00 NIST
Inp 1142.00 NIST
Inp 1143.00 NIST
Inp 1138.00 NIST
Inp 1144.00 NIST
Inp 1117.00 NIST
Inp 1105.10 NIST
I [1655.00; 1717.00]   Show Hide
I 1668.00 NIST
I 1710.00 NIST
I 1663.00 NIST
I 1668.00 NIST
I 1690.00 NIST
I 1672.00 NIST
I 1663.00 NIST
I 1677.00 NIST
I 1717.00 NIST
I 1671.00 NIST
I 1708.00 NIST
I 1706.00 NIST
I 1690.00 NIST
I 1693.00 NIST
I 1680.00 NIST
I 1655.00 NIST
I 1655.00 NIST
I 1655.00 NIST
I 1675.00 NIST
I 1706.00 NIST
I 1676.00 NIST
I 1663.00 NIST
I 1708.00 NIST
I 1676.00 NIST
I 1706.00 NIST
I 1655.00 NIST
I 1668.00 NIST
I 1672.00 NIST
I 1671.00 NIST
Tboil 564.89 K Joback Calculated Property
Tc 810.92 K Joback Calculated Property
Tfus 372.19 K Joback Calculated Property
Vc 0.470 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [302.69; 386.78] J/mol×K [564.89; 810.92] Show Hide
Cp,gas 302.69 J/mol×K 564.89 Joback Calculated Property
Cp,gas 318.39 J/mol×K 605.89 Joback Calculated Property
Cp,gas 333.34 J/mol×K 646.90 Joback Calculated Property
Cp,gas 347.58 J/mol×K 687.90 Joback Calculated Property
Cp,gas 361.20 J/mol×K 728.91 Joback Calculated Property
Cp,gas 374.24 J/mol×K 769.91 Joback Calculated Property
Cp,gas 386.78 J/mol×K 810.92 Joback Calculated Property

Pressure Dependent Properties

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

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-trimethylcyclohex-2-en-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.