ethyl 2-hydroxy-6-methylbenzoate

• ChemBase ID: 294508
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: Oc1cccc(C)c1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)cccc1O
• InChI: InChI=1S/C10H12O3/c1-3-13-10(12)9-7(2)5-4-6-8(9)11/h4-6,11H,3H2,1-2H3
• InChIKey: KWXBNUYCDMPLEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-6-methylbenzoate
• IUPAC Traditional name: ethyl 2-hydroxy-6-methylbenzoate
• Synonyms: Ethyl 2-hydroxy-6-methylbenzoate

Database IDs

• CAS Number: 6555-40-4
• MDL Number: MFCD01194299
• PubChem SID: 180680039
• PubChem CID: 584222

CALCULATED PROPERTIES

• Acid pKa: 9.858651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.193368
• LogD (pH = 7.4): 3.1918902
• Log P: 3.1933868
• Molar Refractivity: 49.854 cm^3
• Polarizability: 18.967634 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%