methyl 3,4-dimethylbenzoate

• ChemBase ID: 82942
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O=C(c1cc(c(cc1)C)C)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C10H12O2/c1-7-4-5-9(6-8(7)2)10(11)12-3/h4-6H,1-3H3
• InChIKey: PTSSKYUSCIALKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-dimethylbenzoate
• IUPAC Traditional name: methyl 3,4-dimethylbenzoate
• Synonyms: 3,4-Dimethylbenzoic acid methyl ester; Methyl 3,4-dimethylbenzoate; 4-(Methoxycarbonyl)-o-xylene; Methyl 3,4-dimethylbenzoate; 3,4-二甲基苯甲酸甲酯

Database IDs

• CAS Number: 38404-42-1
• MDL Number: MFCD00219861
• PubChem SID: 162070061
• PubChem CID: 520902

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: 18.273155 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37°C; 35-37°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95+%; 98%