ethyl 3,4-diethoxybenzoate

• ChemBase ID: 137768
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: CCOc1ccc(cc1OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)OCC)OCC
• InChI: InChI=1S/C13H18O4/c1-4-15-11-8-7-10(13(14)17-6-3)9-12(11)16-5-2/h7-9H,4-6H2,1-3H3
• InChIKey: UWWIFSJMLYCVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,4-diethoxybenzoate
• IUPAC Traditional name: ethyl 3,4-diethoxybenzoate
• Synonyms: 3,4-Diethoxybenzoic acid ethyl ester; Ethyl 3,4-diethoxybenzoate; 3,4-二乙氧基苯甲酸乙酯

Database IDs

• CAS Number: 75332-44-4
• MDL Number: MFCD01076355
• PubChem SID: 162232029; 24874578
• PubChem CID: 586407

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: 25.31792 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: (C2H5O)2C6H3CO2C2H5