ethyl 3-(oxan-4-yl)propanoate

• ChemBase ID: 801351
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: C(=O)(CCC1CCOCC1)OCC
• Canonical SMILES: CCOC(=O)CCC1CCOCC1
• InChI: InChI=1S/C10H18O3/c1-2-13-10(11)4-3-9-5-7-12-8-6-9/h9H,2-8H2,1H3
• InChIKey: PTAPPDZMKVXQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(oxan-4-yl)propanoate
• IUPAC Traditional name: ethyl 3-(oxan-4-yl)propanoate
• Synonyms: ETHYL 3-TETRAHYDRO-2H-PYRAN-4-YLPROPANOATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3335322
• LogD (pH = 7.4): 1.3335322
• Log P: 1.3335322
• Molar Refractivity: 50.0882 cm^3
• Polarizability: 19.891783 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%