Chemical Properties of 4-Methoxy-6-phenethyl-2H-pyran-2-one (CAS 3155-51-9)

InChI

InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3

InChI Key

OVXOWIKMOIVICB-UHFFFAOYSA-N

Formula

C14H14O3

SMILES

COc1cc(CCc2ccccc2)oc(=O)c1

Molecular Weight¹

230.26

CAS

3155-51-9

• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	8.53	eV	Relay (1.0) Calculated Property
logPoct/wat	2.434		Crippen Calculated Property
McVol	178.210	ml/mol	McGowan Calculated Property
Inp	[2126.00; 2126.00]
Inp	2126.00		NIST
Inp	2126.00		NIST
Tboil	646.76	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Similar Compounds

Find more compounds similar to 4-Methoxy-6-phenethyl-2H-pyran-2-one.

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
• McGowan Method
• NIST Webbook

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