methyl 2-[4-(methoxymethyl)phenyl]acetate

• ChemBase ID: 78486
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: O=C(Cc1ccc(cc1)COC)OC
• Canonical SMILES: COCc1ccc(cc1)CC(=O)OC
• InChI: InChI=1S/C11H14O3/c1-13-8-10-5-3-9(4-6-10)7-11(12)14-2/h3-6H,7-8H2,1-2H3
• InChIKey: PICKHCWVNHPTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(methoxymethyl)phenyl]acetate
• IUPAC Traditional name: methyl 2-[4-(methoxymethyl)phenyl]acetate
• Synonyms: 4-(Methoxymethyl)phenylacetic acid methyl ester; Methyl 4-(methoxymethyl)phenylacetate

Database IDs

• CAS Number: 115414-80-7
• MDL Number: MFCD12674804
• PubChem SID: 162043253
• PubChem CID: 14219920

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6326649
• LogD (pH = 7.4): 1.6326649
• Log P: 1.6326649
• Molar Refractivity: 53.7018 cm^3
• Polarizability: 20.984493 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant