1-aminobutan-2-ol

• ChemBase ID: 6797
• Molecular Formular: C4H11NO
• Molecular Mass: 89.13624
• Monoisotopic Mass: 89.08406398
• SMILES: OC(CC)CN
• Canonical SMILES: CCC(CN)O
• InChI: InChI=1S/C4H11NO/c1-2-4(6)3-5/h4,6H,2-3,5H2,1H3
• InChIKey: KODLUXHSIZOKTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminobutan-2-ol
• IUPAC Traditional name: 1-amino-2-butanol
• Synonyms: 1-Amino-2-butanol; 1-Aminobutan-2-ol

Database IDs

• CAS Number: 13552-21-1
• MDL Number: MFCD00059196
• PubChem SID: 160970104
• PubChem CID: 26107

CALCULATED PROPERTIES

• Acid pKa: 14.914596
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3732274
• LogD (pH = 7.4): -2.5124216
• Log P: -0.37646344
• Molar Refractivity: 25.1539 cm^3
• Polarizability: 10.242338 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169°C
• Density: 0.93

Safety Information

• Storage Warning: HYGROSCOPIC, FLAMMABLE, CORROSIVE; Irritant/Hygroscopic
• TSCA Listed: false

Product Information

• Purity: 97%