methyl 4-hydroxy-3-methylbenzoate

• ChemBase ID: 58574
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1c(c(cc(c1)C(=O)OC)C)O
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C9H10O3/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5,10H,1-2H3
• InChIKey: QBMHMOKIFSCFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-3-methylbenzoate
• IUPAC Traditional name: methyl 4-hydroxy-3-methylbenzoate
• Synonyms: Methyl 4-hydroxy-3-methylbenzoate

Database IDs

• CAS Number: 42113-13-3
• MDL Number: MFCD06203848
• PubChem SID: 162063337
• PubChem CID: 11240684

CALCULATED PROPERTIES

• Acid pKa: 8.871678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1863954
• LogD (pH = 7.4): 2.1722558
• Log P: 2.1865788
• Molar Refractivity: 45.1054 cm^3
• Polarizability: 17.129028 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%