1,4-diethyl 2-(1-nitroethyl)butanedioate

• ChemBase ID: 44763
• Molecular Formular: C10H17NO6
• Molecular Mass: 247.24508
• Monoisotopic Mass: 247.10558727
• SMILES: [N+](=O)(C(C(C(=O)OCC)CC(=O)OCC)C)[O-]
• Canonical SMILES: CCOC(=O)CC(C([N+](=O)[O-])C)C(=O)OCC
• InChI: InChI=1S/C10H17NO6/c1-4-16-9(12)6-8(7(3)11(14)15)10(13)17-5-2/h7-8H,4-6H2,1-3H3
• InChIKey: GVCIHMUGJCWCKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2-(1-nitroethyl)butanedioate
• IUPAC Traditional name: 1,4-diethyl 2-(1-nitroethyl)butanedioate
• Synonyms: Diethyl 2-(1-nitroethyl)succinate

Database IDs

• CAS Number: 4753-29-1
• MDL Number: MFCD11841060
• PubChem SID: 162049526
• PubChem CID: 45588454

CALCULATED PROPERTIES

• Acid pKa: 5.0285144
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22663952
• LogD (pH = 7.4): -1.5002007
• Log P: 0.8238229
• Molar Refractivity: 57.6667 cm^3
• Polarizability: 22.780203 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%