ethyl 2-[1-(nitromethyl)cyclohexyl]acetate

• ChemBase ID: 175255
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C1CCCC(C1)(C[N+](=O)[O-])CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)C[N+](=O)[O-]
• InChI: InChI=1S/C11H19NO4/c1-2-16-10(13)8-11(9-12(14)15)6-4-3-5-7-11/h2-9H2,1H3
• InChIKey: DIXXMLNOGLTXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(nitromethyl)cyclohexyl]acetate
• IUPAC Traditional name: ethyl 2-[1-(nitromethyl)cyclohexyl]acetate
• Synonyms: 1-(Nitromethyl)cyclohexaneacetic Acid Ethyl Ester

Database IDs

• CAS Number: 133938-45-1
• PubChem SID: 164231165
• PubChem CID: 11128083

CALCULATED PROPERTIES

• Acid pKa: 8.643693
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1385362
• LogD (pH = 7.4): 2.1147778
• Log P: 2.1388476
• Molar Refractivity: 58.5148 cm^3
• Polarizability: 22.996452 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Clear Liquid

DETAILS

Toronto Research Chemicals - N496585

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