Chemical Properties of 3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)- (CAS 23267-57-4)

InChI

InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3/b9-6+

InChI Key

ZTJZJYUGOJYHCU-RMKNXTFCSA-N

Formula

C13H20O2

SMILES

CC(=O)C=CC12OC1(C)CCCC2(C)C

Molecular Weight¹

208.30

CAS

23267-57-4

Other Names

• «beta»-Ionon-5,6-epoxide
• «beta»-Ionone epoxide
• 7-Oxabicyclo[4.1.0]heptane, 3-buten-2-one deriv.
• 5,6-Epoxy-«beta»-ionone
• 4-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-3-buten-2-one
• «beta»-Ionone-5,6-epoxide
• Epoxy-«beta»-ionone
• «beta»-Ionone-5,6-epoxyde
• 5,6-«beta»-Ionone epoxide
• «beta»-ionone-5,6-epoxide (trans type)
• Trans-«beta»-ionone-5,6-epoxyde
• (E)-«beta»-Ionone, 5,6-epoxide

• 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 : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	15.55	kJ/mol	Joback Calculated Property
logPoct/wat	2.869		Crippen Calculated Property
McVol	175.450	ml/mol	McGowan Calculated Property
Inp	[1428.00; 1497.00]
Inp	1473.00		NIST
Inp	1456.00		NIST
Inp	1456.00		NIST
Inp	1465.00		NIST
Inp	1467.00		NIST
Inp	1488.00		NIST
Inp	1455.00		NIST
Inp	1458.00		NIST
Inp	1484.00		NIST
Inp	1497.00		NIST
Inp	1428.00		NIST
Inp	1428.00		NIST
Inp	1460.00		NIST
Inp	1463.00		NIST
Inp	1458.00		NIST
Inp	1459.00		NIST
Inp	1459.00		NIST
Inp	1460.00		NIST
Inp	1492.00		NIST
Inp	1460.00		NIST
Inp	1488.00		NIST
Inp	1455.00		NIST
Inp	1428.00		NIST
Inp	1459.00		NIST
I	[1934.00; 2002.00]
I	1968.00		NIST
I	1934.00		NIST
I	1940.00		NIST
I	2002.00		NIST
I	1989.00		NIST
I	2002.00		NIST
I	1967.00		NIST
I	1954.00		NIST
I	1936.00		NIST
I	1940.00		NIST
I	1954.00		NIST
I	1957.00		NIST
I	1977.00		NIST
I	1968.00		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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[470.83; 567.46]	J/mol×K	[595.82; 826.65]
Cp,gas	470.83	J/mol×K	595.82	Joback Calculated Property
Cp,gas	488.32	J/mol×K	634.29	Joback Calculated Property
Cp,gas	504.70	J/mol×K	672.76	Joback Calculated Property
Cp,gas	520.40	J/mol×K	711.23	Joback Calculated Property
Cp,gas	535.82	J/mol×K	749.70	Joback Calculated Property
Cp,gas	551.37	J/mol×K	788.17	Joback Calculated Property
Cp,gas	567.46	J/mol×K	826.65	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-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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