2-ethoxyethyl benzoate

• ChemBase ID: 180182
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(c1ccccc1)OCCOCC
• Canonical SMILES: CCOCCOC(=O)c1ccccc1
• InChI: InChI=1S/C11H14O3/c1-2-13-8-9-14-11(12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• InChIKey: KPHLTQOKDPSIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxyethyl benzoate
• IUPAC Traditional name: 2-ethoxyethyl benzoate
• Synonyms: Benzoic Acid 2-Ethoxyethyl Ester

Database IDs

• CAS Number: 5451-72-9
• PubChem SID: 164236092
• PubChem CID: 228742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2865553
• LogD (pH = 7.4): 2.2865553
• Log P: 2.2865553
• Molar Refractivity: 53.8754 cm^3
• Polarizability: 20.964888 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true