methyl 4-ethylbenzoate

• ChemBase ID: 91793
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O(C(=O)c1ccc(cc1)CC)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CC
• InChI: InChI=1S/C10H12O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h4-7H,3H2,1-2H3
• InChIKey: CAABRJFUDNBRJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-ethylbenzoate
• IUPAC Traditional name: methyl 4-ethylbenzoate
• Synonyms: Methyl 4-ethylbenzoate 98%

Database IDs

• CAS Number: 7364-20-7
• MDL Number: MFCD00221477
• PubChem SID: 162078492
• PubChem CID: 23827

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.934713
• LogD (pH = 7.4): 2.934713
• Log P: 2.934713
• Molar Refractivity: 47.7255 cm^3
• Polarizability: 18.34991 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-107°C/15mm

Safety Information

• Storage Warning: Irritant