methyl 2,4-dihydroxy-6-methylbenzoate

• ChemBase ID: 289522
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: O=C(OC)c1c(C)cc(O)cc1O
• Canonical SMILES: COC(=O)c1c(C)cc(cc1O)O
• InChI: InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3
• InChIKey: NCCWCZLEACWJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dihydroxy-6-methylbenzoate
• IUPAC Traditional name: methyl 2,4-dihydroxy-6-methylbenzoate
• Synonyms: Methyl 2,4-dihydroxy-6-methylbenzoate; Methyl orsellinate

Database IDs

• CAS Number: 3187-58-4
• PubChem SID: 180675053
• PubChem CID: 76658

CALCULATED PROPERTIES

• Acid pKa: 8.706742
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5327456
• LogD (pH = 7.4): 2.5122309
• Log P: 2.5330136
• Molar Refractivity: 47.0863 cm^3
• Polarizability: 17.776999 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95+%