2,4-dimethoxy-3-methylbenzoic acid

• ChemBase ID: 59341
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1cc(c(c(c1OC)C)OC)C(=O)O
• Canonical SMILES: COc1c(C)c(OC)ccc1C(=O)O
• InChI: InChI=1S/C10H12O4/c1-6-8(13-2)5-4-7(10(11)12)9(6)14-3/h4-5H,1-3H3,(H,11,12)
• InChIKey: NNTRIOQTTOYTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-3-methylbenzoic acid
• IUPAC Traditional name: 2,4-dimethoxy-3-methylbenzoic acid
• Synonyms: 2,4-Dimethoxy-3-methylbenzoic acid; 2′,4′-Dimethoxy-3′-methylacetophenone; 2′,4′-二甲氧基-3′-甲基苯乙酮

Database IDs

• CAS Number: 60512-80-3
• MDL Number: MFCD06203276
• PubChem SID: 162064104
• PubChem CID: 51342222

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.3117702
• Log P: 1.8289076
• Molar Refractivity: 51.2818 cm^3
• Polarizability: 19.500458 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.031579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34971967

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14O3