1,3-dimethyl 4-methylbenzene-1,3-dicarboxylate

• ChemBase ID: 798062
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O(C(=O)c1ccc(c(c1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)C(=O)OC)C
• InChI: InChI=1S/C11H12O4/c1-7-4-5-8(10(12)14-2)6-9(7)11(13)15-3/h4-6H,1-3H3
• InChIKey: MTDRWWFCMSDTBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 4-methylbenzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 4-methylbenzene-1,3-dicarboxylate
• Synonyms: Dimethyl 4-methylisophthalate

Database IDs

• CAS Number: 23038-61-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.493621
• LogD (pH = 7.4): 2.493621
• Log P: 2.493621
• Molar Refractivity: 55.1498 cm^3
• Polarizability: 20.964441 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%