ethyl 3-aminohexanoate

• ChemBase ID: 307214
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(=O)(CC(N)CCC)OCC
• Canonical SMILES: CCCC(CC(=O)OCC)N
• InChI: InChI=1S/C8H17NO2/c1-3-5-7(9)6-8(10)11-4-2/h7H,3-6,9H2,1-2H3
• InChIKey: FJAZKEFQZOZJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-aminohexanoate
• IUPAC Traditional name: ethyl 3-aminohexanoate
• Synonyms: ethyl 3-aminohexanoate

Database IDs

• CAS Number: 59663-70-6
• MDL Number: MFCD03839198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0159223
• LogD (pH = 7.4): -1.109509
• Log P: 0.9759053
• Molar Refractivity: 43.7643 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 52.32 Å^2