ethyl 3-amino-5-methylhexanoate

• ChemBase ID: 307211
• Molecular Formular: C9H19NO2
• Molecular Mass: 173.25266
• Monoisotopic Mass: 173.14157885
• SMILES: C(C(=O)OCC)C(N)CC(C)C
• Canonical SMILES: CCOC(=O)CC(CC(C)C)N
• InChI: InChI=1S/C9H19NO2/c1-4-12-9(11)6-8(10)5-7(2)3/h7-8H,4-6,10H2,1-3H3
• InChIKey: KYJZDENXIPFFJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-methylhexanoate
• IUPAC Traditional name: ethyl 3-amino-5-methylhexanoate
• Synonyms: ethyl 3-amino-5-methylhexanoate

Database IDs

• CAS Number: 90726-94-6
• MDL Number: MFCD08059884

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7281839
• LogD (pH = 7.4): -0.81555545
• Log P: 1.2629243
• Molar Refractivity: 48.3129 cm^3
• Polarizability: 19.596916 Å^3
• Polar Surface Area: 52.32 Å^2