methyl 2-(4-hydroxy-3-methylphenyl)acetate

• ChemBase ID: 293629
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O=C(OC)Cc1ccc(O)c(C)c1
• Canonical SMILES: COC(=O)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C10H12O3/c1-7-5-8(3-4-9(7)11)6-10(12)13-2/h3-5,11H,6H2,1-2H3
• InChIKey: UBFCYPQWMPUWJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-hydroxy-3-methylphenyl)acetate
• IUPAC Traditional name: methyl 2-(4-hydroxy-3-methylphenyl)acetate
• Synonyms: Methyl 2-(4-hydroxy-3-methylphenyl)acetate

Database IDs

• CAS Number: 64360-47-0
• MDL Number: MFCD08234607
• PubChem SID: 180679160
• PubChem CID: 12347940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9667252
• LogD (pH = 7.4): 1.9652371
• Log P: 1.9667442
• Molar Refractivity: 49.1568 cm^3
• Polarizability: 18.990503 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.856504

PROPERTIES

Product Information

• Purity: 95+%; 98%