ethyl 2-nitrobutanoate

• ChemBase ID: 52437
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: C(=O)(C(CC)[N+](=O)[O-])OCC
• Canonical SMILES: CCOC(=O)C([N+](=O)[O-])CC
• InChI: InChI=1S/C6H11NO4/c1-3-5(7(9)10)6(8)11-4-2/h5H,3-4H2,1-2H3
• InChIKey: IENPWWUIYXMCJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-nitrobutanoate
• IUPAC Traditional name: ethyl 2-nitrobutanoate
• Synonyms: Ethyl 2-nitrobuytrate; Ethyl 2-nitrobutyrate; 2-硝基丁酸乙酯

Database IDs

• CAS Number: 2531-81-9
• MDL Number: MFCD00075585
• PubChem SID: 24863251; 162057200
• PubChem CID: 3709577

CALCULATED PROPERTIES

• Acid pKa: 7.640577
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0883782
• LogD (pH = 7.4): 0.8944964
• Log P: 1.0915066
• Molar Refractivity: 37.2078 cm^3
• Polarizability: 14.60128 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-83 °C/8 mmHg(lit.); 82-83°C/8mm
• Flash Point: 186.8 °F; 86 °C
• Density: 1.096 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.423(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• 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: 96%
• Linear Formula: C2H5CH(NO2)CO2C2H5

DETAILS

Sigma Aldrich - 373648

Packaging
1, 5 g in glass bottle