Chemical Properties of 2-Butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-

InChI

InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3

InChI Key

QJJDNZGPQDGNDX-UHFFFAOYSA-N

Formula

C13H22O

SMILES

CC(=O)CCC1=C(C)CCCC1(C)C

Molecular Weight¹

194.32

Other Names

• «alpha»,«beta»-Dihydro-«beta»-ionone
• «beta»-Ionone, dihydro-
• Dihydro-«beta»-ionone
• 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone
• 4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanone
• 7,8-Dihydro-«beta»-ionone
• 1-(1,1,5-Trimethylcyclohex-5-en-6-yl)-butan-3-one
• «beta»-7,8-Dihydroionone
• 7,8-dehydro-«beta»-ionone
• 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)butan-2-one
• 4-(1,1,5-Trimethylcyclohex-5-en-6-yl)-butan-3-one

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	17.01	kJ/mol	Joback Calculated Property
logPoct/wat	3.882		Crippen Calculated Property
McVol	180.440	ml/mol	McGowan Calculated Property
Inp	[1405.00; 1444.00]
Inp	1427.80		NIST
Inp	1414.00		NIST
Inp	1414.00		NIST
Inp	1413.00		NIST
Inp	1414.00		NIST
Inp	1436.00		NIST
Inp	1433.00		NIST
Inp	1438.60		NIST
Inp	1419.00		NIST
Inp	1433.00		NIST
Inp	1440.00		NIST
Inp	1443.90		NIST
Inp	1433.00		NIST
Inp	1431.00		NIST
Inp	1444.00		NIST
Inp	1433.00		NIST
Inp	1432.00		NIST
Inp	1405.00		NIST
Inp	1436.00		NIST
Inp	1414.00		NIST
Ip	[1825.00; 1854.00]
Ip	1854.00		NIST
Ip	1825.00		NIST
Ip	1838.00		NIST
Ip	1842.00		NIST
Ip	1849.00		NIST
Ip	1849.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[238.77; 634.05]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-8.07880e+01
Coefficient B			1.44988e+00
Coefficient C			-1.13150e-03
Coefficient D			3.96460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	238.77	J/mol×K	273.00	Calculated Property
Cp,gas	308.08	J/mol×K	353.78	Calculated Property
Cp,gas	368.13	J/mol×K	434.56	Calculated Property
Cp,gas	420.15	J/mol×K	515.33	Calculated Property
Cp,gas	465.41	J/mol×K	596.11	Calculated Property
Cp,gas	505.15	J/mol×K	676.89	Calculated Property
Cp,gas	540.63	J/mol×K	757.67	Calculated Property
Cp,gas	573.10	J/mol×K	838.44	Calculated Property
Cp,gas	603.83	J/mol×K	919.22	Calculated Property
Cp,gas	634.05	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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