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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4192		Relay (1.0) Calculated Property
ΔfG°	8.98	kJ/mol	Joback Calculated Property
ΔfH°gas	-369.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.55	kJ/mol	Joback Calculated Property
ΔvapH°	66.94	kJ/mol	Relay (1.0) Calculated Property
IE	8.68	eV	Relay (1.0) Calculated Property
log10WS	-2.55		Relay (1.0) Calculated Property
logPoct/wat	2.869		Crippen Calculated Property
McVol	175.450	ml/mol	McGowan Calculated Property
Pc	2568.89	kPa	Joback 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	1455.00		NIST
Inp	1428.00		NIST
Inp	1459.00		NIST
Inp	1488.00		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
Tboil	511.32	K	Relay (1.0) Calculated Property
Tc	758.71	K	Relay (1.0) Calculated Property
Tfus	349.68	K	Relay (1.0) Calculated Property
Vc	0.623	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[470.73; 567.34]	J/mol×K	[595.62; 826.37]
Cp,gas	470.73	J/mol×K	595.62	Joback Calculated Property
Cp,gas	488.22	J/mol×K	634.08	Joback Calculated Property
Cp,gas	504.61	J/mol×K	672.54	Joback Calculated Property
Cp,gas	520.30	J/mol×K	710.99	Joback Calculated Property
Cp,gas	535.71	J/mol×K	749.45	Joback Calculated Property
Cp,gas	551.26	J/mol×K	787.91	Joback Calculated Property
Cp,gas	567.34	J/mol×K	826.37	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)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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