methyl 2,3-dimethylbenzoate

• ChemBase ID: 91362
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O=C(c1c(c(ccc1)C)C)OC
• Canonical SMILES: COC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C10H12O2/c1-7-5-4-6-9(8(7)2)10(11)12-3/h4-6H,1-3H3
• InChIKey: RQTXEJYGOHZSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dimethylbenzoate
• IUPAC Traditional name: methyl 2,3-dimethylbenzoate
• Synonyms: Methyl 2,3-dimethylbenzoate

Database IDs

• CAS Number: 15012-36-9
• MDL Number: MFCD06203773
• PubChem SID: 162078061
• PubChem CID: 27000

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0035655
• LogD (pH = 7.4): 3.0035655
• Log P: 3.0035655
• Molar Refractivity: 48.1657 cm^3
• Polarizability: 18.274178 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true