ethyl 3,5-diethoxybenzoate

• ChemBase ID: 147601
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: CCOc1cc(cc(c1)OCC)C(=O)OCC
• Canonical SMILES: CCOc1cc(OCC)cc(c1)C(=O)OCC
• InChI: InChI=1S/C13H18O4/c1-4-15-11-7-10(13(14)17-6-3)8-12(9-11)16-5-2/h7-9H,4-6H2,1-3H3
• InChIKey: QILFPIREJVUYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-diethoxybenzoate
• IUPAC Traditional name: ethyl 3,5-diethoxybenzoate
• Synonyms: Ethyl 3,5-diethoxybenzoate; ETHYL 3,5-DIETHOXYBENZOATE; 3,5-二乙氧苯甲酸乙酯

Database IDs

• CAS Number: 351002-95-4
• MDL Number: MFCD03093900
• PubChem SID: 162241788; 24877576
• PubChem CID: 5158535

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7318041
• LogD (pH = 7.4): 2.7318041
• Log P: 2.7318041
• Molar Refractivity: 65.2555 cm^3
• Polarizability: 25.316973 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-113 °C/0.2 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.094 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.511(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: (C2H5O)2C6H3CO2C2H5

DETAILS

Sigma Aldrich - 528293

Packaging
5 g in glass bottle