Chemical Properties of 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)- (CAS 14901-07-6)

InChI

InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+

InChI Key

PSQYTAPXSHCGMF-BQYQJAHWSA-N

Formula

C13H20O

SMILES

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

Molecular Weight¹

192.30

CAS

14901-07-6

Other Names

• 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one
• «beta»-Ionone
• «beta»-Cyclocitrylideneacetone
• Ionone, «beta»-
• 4-(2,6,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one
• 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
• 4-(2,6,6-trimethyl-1-cyclohexene-1-yl)-3-buten-2-one
• 4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
• NSC 402758
• 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one («beta»-ionone)
• «beta»-Ionene
• 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-7760.50 ± 2.80	kJ/mol	NIST
ΔfH°liquid	-213.40 ± 2.80	kJ/mol	NIST
ΔfusH°	17.21	kJ/mol	Joback Calculated Property
IE	8.45	eV	Relay (1.0) Calculated Property
logPoct/wat	3.658		Crippen Calculated Property
McVol	176.140	ml/mol	McGowan Calculated Property
Inp	[1486.00; 1496.00]
Inp	1488.40		NIST
Inp	1486.00		NIST
Inp	1493.00		NIST
Inp	1496.00		NIST
Inp	1493.00		NIST
Inp	1489.00		NIST
Inp	1493.00		NIST
Inp	1486.00		NIST
I	[1964.00; 1986.00]
I	1964.00		NIST
I	1986.00		NIST
I	1967.00		NIST
I	1975.00		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, 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	[437.25; 531.49]	J/mol×K	[583.78; 802.88]
Cp,gas	437.25	J/mol×K	583.78	Joback Calculated Property
Cp,gas	455.12	J/mol×K	620.30	Joback Calculated Property
Cp,gas	471.95	J/mol×K	656.81	Joback Calculated Property
Cp,gas	487.87	J/mol×K	693.33	Joback Calculated Property
Cp,gas	503.02	J/mol×K	729.85	Joback Calculated Property
Cp,gas	517.51	J/mol×K	766.36	Joback Calculated Property
Cp,gas	531.49	J/mol×K	802.88	Joback Calculated Property
ΔvapH	69.00	kJ/mol	312.50	NIST

Similar Compounds

Find more compounds similar to 3-Buten-2-one, 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.
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