ethyl 2-(azocan-1-yl)acetate

• ChemBase ID: 33545
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: N1(CC(=O)OCC)CCCCCCC1
• Canonical SMILES: CCOC(=O)CN1CCCCCCC1
• InChI: InChI=1S/C11H21NO2/c1-2-14-11(13)10-12-8-6-4-3-5-7-9-12/h2-10H2,1H3
• InChIKey: VVTSPTLYTRBYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(azocan-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(azocan-1-yl)acetate
• Synonyms: Ethyl azocan-1-ylacetate

Database IDs

• MDL Number: MFCD11053032
• PubChem SID: 160996852
• PubChem CID: 25219274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.28794366
• LogD (pH = 7.4): 1.4223303
• Log P: 1.9103582
• Molar Refractivity: 56.9344 cm^3
• Polarizability: 22.55125 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false