methyl 2-methoxy-6-methylbenzoate

• ChemBase ID: 71728
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(cccc(c1C(=O)OC)OC)C
• Canonical SMILES: COC(=O)c1c(C)cccc1OC
• InChI: InChI=1S/C10H12O3/c1-7-5-4-6-8(12-2)9(7)10(11)13-3/h4-6H,1-3H3
• InChIKey: SWZOXFSVZHAWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methoxy-6-methylbenzoate
• IUPAC Traditional name: methyl 2-methoxy-6-methylbenzoate
• Synonyms: Methyl 2-methoxy-6-methylbenzoate; 2-Methoxy-6-methyl-benzoic acid methyl ester

Database IDs

• CAS Number: 79383-44-1
• PubChem SID: 162037145
• PubChem CID: 591048

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: 19.038054 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 97%