ethyl 2,6-diethoxybenzoate

• ChemBase ID: 144797
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: CCOc1cccc(c1C(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)c1c(OCC)cccc1OCC
• InChI: InChI=1S/C13H18O4/c1-4-15-10-8-7-9-11(16-5-2)12(10)13(14)17-6-3/h7-9H,4-6H2,1-3H3
• InChIKey: QMVQTFWOHMQDQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,6-diethoxybenzoate
• IUPAC Traditional name: ethyl 2,6-diethoxybenzoate
• Synonyms: Ethyl 2,6-diethoxybenzoate; 2,6-二乙氧基苯甲酸乙酯

Database IDs

• CAS Number: 92157-15-8
• MDL Number: MFCD03427019
• PubChem SID: 162239009; 24877601
• PubChem CID: 5069409

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: 25.32132 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56 °C(lit.)
• Flash Point: 174.2 °F; 79 °C

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 - 528609

Packaging
1, 5 g in glass bottle