methyl 3-methoxy-2-methylbenzoate

• ChemBase ID: 65458
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(c1c(c(ccc1)OC)C)OC
• Canonical SMILES: COC(=O)c1cccc(c1C)OC
• InChI: InChI=1S/C10H12O3/c1-7-8(10(11)13-3)5-4-6-9(7)12-2/h4-6H,1-3H3
• InChIKey: VVQORCPXLODREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methoxy-2-methylbenzoate
• IUPAC Traditional name: methyl 3-methoxy-2-methylbenzoate
• Synonyms: Methyl 3-methoxy-2-methylbenzoate

Database IDs

• CAS Number: 42981-93-1
• MDL Number: MFCD11846427
• PubChem SID: 162031197
• PubChem CID: 12527049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3324728
• LogD (pH = 7.4): 2.3324728
• Log P: 2.3324728
• Molar Refractivity: 49.5877 cm^3
• Polarizability: 19.036654 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: oil °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%