Chemical Properties of 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-methyl-1-buten-3-one (CAS 79-89-0)

InChI

InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3/b11-9+

InChI Key

NSSHGPBKKVJJMM-PKNBQFBNSA-N

Formula

C14H22O

SMILES

CC(=O)C(C)=CC1=C(C)CCCC1(C)C

Molecular Weight¹

206.32

CAS

79-89-0

Other Names

• 3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[487.69; 586.80]	J/mol×K	[606.54; 825.60]
Cp,gas	487.69	J/mol×K	606.54	Joback Calculated Property
Cp,gas	506.36	J/mol×K	643.05	Joback Calculated Property
Cp,gas	523.99	J/mol×K	679.56	Joback Calculated Property
Cp,gas	540.71	J/mol×K	716.07	Joback Calculated Property
Cp,gas	556.67	J/mol×K	752.58	Joback Calculated Property
Cp,gas	571.99	J/mol×K	789.09	Joback Calculated Property
Cp,gas	586.80	J/mol×K	825.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-methyl-1-buten-3-one.

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

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