ethyl 3-ethoxybenzoate

• ChemBase ID: 139985
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CCOc1cccc(c1)C(=O)OCC
• Canonical SMILES: CCOc1cccc(c1)C(=O)OCC
• InChI: InChI=1S/C11H14O3/c1-3-13-10-7-5-6-9(8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: BQXRZUDSLFBQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-ethoxybenzoate
• IUPAC Traditional name: ethyl 3-ethoxybenzoate
• Synonyms: Ethyl 3-ethoxybenzoate; 间乙氧基苯甲酸乙酯

Database IDs

• CAS Number: 5432-17-7
• MDL Number: MFCD02149433
• PubChem SID: 24877592; 162234230
• PubChem CID: 221905

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5326674
• LogD (pH = 7.4): 2.5326674
• Log P: 2.5326674
• Molar Refractivity: 54.0437 cm^3
• Polarizability: 20.948448 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152 °C/35 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.06 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.508(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C2H5OC6H4CO2C2H5

DETAILS

Sigma Aldrich - 528501

Packaging
10 g in glass bottle