ethyl 2,5-diethoxybenzoate

• ChemBase ID: 144838
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: CCOc1ccc(c(c1)C(=O)OCC)OCC
• Canonical SMILES: CCOc1ccc(c(c1)C(=O)OCC)OCC
• InChI: InChI=1S/C13H18O4/c1-4-15-10-7-8-12(16-5-2)11(9-10)13(14)17-6-3/h7-9H,4-6H2,1-3H3
• InChIKey: VTTHMKXCMAWQTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,5-diethoxybenzoate
• IUPAC Traditional name: ethyl 2,5-diethoxybenzoate
• Synonyms: Ethyl-2,5-diethoxybenzoate; 2,5-二乙氧基苯甲酸乙酯

Database IDs

• CAS Number: 351002-97-6
• MDL Number: MFCD03427018
• PubChem SID: 162239050; 24877598
• PubChem CID: 3530990

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: 25.318275 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 303-304 °C(lit.)
• Density: 1.054 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5100(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (C2H5O)2C6H3CO2CH2CH3

DETAILS

Sigma Aldrich - 528587

Packaging
5 g in glass bottle