propan-2-yl 2-(4-formylphenoxy)acetate

• ChemBase ID: 312033
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(=O)(OC(C)C)COc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCC(=O)OC(C)C
• InChI: InChI=1S/C12H14O4/c1-9(2)16-12(14)8-15-11-5-3-10(7-13)4-6-11/h3-7,9H,8H2,1-2H3
• InChIKey: SIPMCPQKUMPVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-(4-formylphenoxy)acetate
• IUPAC Traditional name: isopropyl 2-(4-formylphenoxy)acetate
• Synonyms: isopropyl (4-formylphenoxy)acetate

Database IDs

• CAS Number: 199177-25-8
• MDL Number: MFCD04327989

CALCULATED PROPERTIES

• Polarizability: 22.891016 Å^3
• Polar Surface Area: 52.6 Å^2
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9253372
• LogD (pH = 7.4): 1.9253372
• Log P: 1.9253372
• Molar Refractivity: 59.1263 cm^3