3-amino-4-ethylhexan-1-ol

• ChemBase ID: 810479
• Molecular Formular: C8H19NO
• Molecular Mass: 145.24256
• Monoisotopic Mass: 145.14666423
• SMILES: C(CC(C(CC)CC)N)O
• Canonical SMILES: OCCC(C(CC)CC)N
• InChI: InChI=1S/C8H19NO/c1-3-7(4-2)8(9)5-6-10/h7-8,10H,3-6,9H2,1-2H3
• InChIKey: SCFIYJQBLADDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-ethylhexan-1-ol
• IUPAC Traditional name: 3-amino-4-ethylhexan-1-ol
• Synonyms: 3-AMINO-4-ETHYL-HEXAN-1-OL

Database IDs

• CAS Number: 945723-37-5

CALCULATED PROPERTIES

• Acid pKa: 15.924425
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.084566
• LogD (pH = 7.4): -1.615008
• Log P: 0.93760645
• Molar Refractivity: 43.6929 cm^3
• Polarizability: 17.615318 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%