3-amino-4-ethylhexanoic acid

• ChemBase ID: 42431
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(C(=O)O)C(N)C(CC)CC
• Canonical SMILES: CCC(C(CC(=O)O)N)CC
• InChI: InChI=1S/C8H17NO2/c1-3-6(4-2)7(9)5-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
• InChIKey: HOPWNSZDCHOHRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-ethylhexanoic acid
• IUPAC Traditional name: 3-amino-4-ethylhexanoic acid
• Synonyms: 3-Amino-4-ethylhexanoic acid

Database IDs

• CAS Number: 204191-42-4
• MDL Number: MFCD01863280
• PubChem SID: 162047194
• PubChem CID: 2733734

CALCULATED PROPERTIES

• Acid pKa: 4.4942584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.013377
• LogD (pH = 7.4): -0.9804234
• Log P: -0.980888
• Molar Refractivity: 43.3192 cm^3
• Polarizability: 17.506392 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206 °C; 204-206°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%