ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate

• ChemBase ID: 148819
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: CCOC(=O)CNCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNCC(=O)OCC
• InChI: InChI=1S/C8H15NO4/c1-3-12-7(10)5-9-6-8(11)13-4-2/h9H,3-6H2,1-2H3
• InChIKey: LJDNMOCAQVXVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate
• Synonyms: Diethyl 2,2'-azanediyldiacetate; Diethyl iminodiacetate; 亚氨基二乙酸二乙酯

Database IDs

• CAS Number: 6290-05-7
• EC Number: 228-533-6
• MDL Number: MFCD00041925
• PubChem SID: 24868097; 162242993
• PubChem CID: 80502

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2322009
• LogD (pH = 7.4): -0.23151657
• Log P: -0.23150784
• Molar Refractivity: 45.898 cm^3
• Polarizability: 18.597557 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 208 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.056 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.435(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 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: 95+%; 98%
• Linear Formula: HN(CH2CO2C2H5)2

DETAILS

Sigma Aldrich - 444049

Packaging
25 mL in poly bottle
5 mL in glass bottle