Chemical Properties of Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2-pentenyl)-2-cyclopenten-1-yl ester, [1R-[1«alpha»[S*(Z)],3«beta»(E)]]- (CAS 1172-63-0)

InChI

InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8+,13-11+

InChI Key

WKNSDDMJXANVMK-VKTMSVCMSA-N

Formula

C22H30O5

SMILES

CCC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O

Molecular Weight¹

374.47

CAS

1172-63-0

Other Names

• Cyclopropaneacrylic acid, 3-carboxy-«alpha»,2,2-trimethyl-, 1-methyl ester, ester with 4-hydroxy-3-methyl-2-(2-pentenyl)-2-cyclopenten-1-one
• Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2-pentenyl)-2-cyclopenten-1-yl ester
• Jasmolin II
• Pyrethrin (Jasmolin II)

• 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).
• 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, 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	[425.94; 1054.54]	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			-7.03780e+01
Coefficient B			2.20242e+00
Coefficient C			-1.53230e-03
Coefficient D			4.54800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	425.94	J/mol×K	273.00	Calculated Property
Cp,gas	537.15	J/mol×K	353.78	Calculated Property
Cp,gas	634.66	J/mol×K	434.56	Calculated Property
Cp,gas	719.91	J/mol×K	515.33	Calculated Property
Cp,gas	794.35	J/mol×K	596.11	Calculated Property
Cp,gas	859.40	J/mol×K	676.89	Calculated Property
Cp,gas	916.51	J/mol×K	757.67	Calculated Property
Cp,gas	967.11	J/mol×K	838.44	Calculated Property
Cp,gas	1012.64	J/mol×K	919.22	Calculated Property
Cp,gas	1054.54	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2-pentenyl)-2-cyclopenten-1-yl ester, [1R-[1«alpha»[S*(Z)],3«beta»(E)]]-.

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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