methyl 2-ethyl-3-hydroxybenzoate

• ChemBase ID: 292932
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: CCc1c(cccc1O)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1CC)O
• InChI: InChI=1S/C10H12O3/c1-3-7-8(10(12)13-2)5-4-6-9(7)11/h4-6,11H,3H2,1-2H3
• InChIKey: VHTOSWDSMXRKJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 183108-31-8
• PubChem SID: 180678463
• PubChem CID: 17789903

CALCULATED PROPERTIES

• Acid pKa: 9.561129
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.63111
• LogD (pH = 7.4): 2.6281798
• Log P: 2.6311476
• Molar Refractivity: 49.7064 cm^3
• Polarizability: 18.965536 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%