methyl 2-(4-methylphenoxy)acetate

• ChemBase ID: 145813
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: Cc1ccc(cc1)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C10H12O3/c1-8-3-5-9(6-4-8)13-7-10(11)12-2/h3-6H,7H2,1-2H3
• InChIKey: BUKHBVPVKOXGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-methylphenoxy)acetate
• IUPAC Traditional name: methyl 2-(4-methylphenoxy)acetate
• Synonyms: Methyl (p-tolyloxy)acetate; 甲基(对甲苯氧基)乙酸酯

Database IDs

• CAS Number: 38768-63-7
• MDL Number: MFCD00209541
• PubChem SID: 24902028; 162240015
• PubChem CID: 601946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9528733
• LogD (pH = 7.4): 1.9528733
• Log P: 1.9528733
• Molar Refractivity: 48.4161 cm^3
• Polarizability: 19.062853 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119 °C/5 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Organoleptic: fruity; fatty

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98%
• Grade: Kosher
• Linear Formula: CH3C6H4OCH2CO2CH3