Chemical Properties of Butopyronoxyl (CAS 532-34-3)

InChI

InChI=1S/C12H18O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10/h7H,4-6,8H2,1-3H3

InChI Key

OKIJSNGRQAOIGZ-UHFFFAOYSA-N

Formula

C12H18O4

SMILES

CCCCOC(=O)C1=CC(=O)CC(C)(C)O1

Molecular Weight¹

226.27

CAS

532-34-3

Other Names

• 2H-Pyran-6-carboxylic acid, 3,4-dihydro-2,2-dimethyl-4-oxo-, butyl ester
• BMOO
• Indalone
• «alpha»,«alpha»-Dimethyl-«alpha»'-carbobutoxy-dihydro-«gamma»-pyrone
• n-Butyl ester of 3,4-dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid
• Butyl 3,4-dihydro-2,2-dimethyl-4-oxo-1-2H-pyran-6-carboxylate
• Butyl 3,4-dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylate
• Butyldimethyldihydro-«gamma»-pyrone carboxylate
• ENT 9
• 2-Carbo-n-butoxy-6,6-dimethyl-5,6-dihydro-1,4-pyrone
• 2,2-Dimethyl-6-carbobutoxy-2,3-dihydro-4-pyrone
• 3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid, n-butyl ester
• Butyl mesityl oxide oxalate
• NSC 404420
• 3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid, butyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• 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).
• 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

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[254.15; 623.24]	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			-2.23770e+01
Coefficient B			1.21626e+00
Coefficient C			-8.10340e-04
Coefficient D			2.39700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	254.15	J/mol×K	273.00	Calculated Property
Cp,gas	317.10	J/mol×K	353.78	Calculated Property
Cp,gas	372.80	J/mol×K	434.56	Calculated Property
Cp,gas	422.01	J/mol×K	515.33	Calculated Property
Cp,gas	465.47	J/mol×K	596.11	Calculated Property
Cp,gas	503.96	J/mol×K	676.89	Calculated Property
Cp,gas	538.22	J/mol×K	757.67	Calculated Property
Cp,gas	569.01	J/mol×K	838.44	Calculated Property
Cp,gas	597.10	J/mol×K	919.22	Calculated Property
Cp,gas	623.24	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Butopyronoxyl.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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