methyl 2-(4-methylphenyl)acetate

• ChemBase ID: 130560
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: Cc1ccc(cc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C10H12O2/c1-8-3-5-9(6-4-8)7-10(11)12-2/h3-6H,7H2,1-2H3
• InChIKey: LSAGWGNECLEVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-methylphenyl)acetate
• IUPAC Traditional name: methyl 2-(4-methylphenyl)acetate
• Synonyms: Methyl 4-methylphenylacetate; methyl 2-(4-methylphenyl)acetate; 4-甲基苯乙酸甲酯; 对甲苯基乙酸甲酯

Database IDs

• CAS Number: 23786-13-2
• EC Number: 245-885-6
• MDL Number: MFCD00056243
• PubChem SID: 24897017; 162224838
• PubChem CID: 90265

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2703094
• LogD (pH = 7.4): 2.2703094
• Log P: 2.2703094
• Molar Refractivity: 47.1759 cm^3
• Polarizability: 18.377104 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.319

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%