methyl 2-ethyl-3-methoxybenzoate

• ChemBase ID: 292933
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CCc1c(cccc1OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1CC)OC
• InChI: InChI=1S/C11H14O3/c1-4-8-9(11(12)14-3)6-5-7-10(8)13-2/h5-7H,4H2,1-3H3
• InChIKey: DJVXOULKAVLWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-ethyl-3-methoxybenzoate
• IUPAC Traditional name: methyl 2-ethyl-3-methoxybenzoate
• Synonyms: Methyl 2-ethyl-3-methoxybenzoate

Database IDs

• CAS Number: 108593-43-7
• PubChem SID: 180678464
• PubChem CID: 13834965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7770417
• LogD (pH = 7.4): 2.7770417
• Log P: 2.7770417
• Molar Refractivity: 54.1887 cm^3
• Polarizability: 20.873798 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%