4-aminobutan-2-ol

• ChemBase ID: 156242
• Molecular Formular: C4H11NO
• Molecular Mass: 89.13624
• Monoisotopic Mass: 89.08406398
• SMILES: CC(CCN)O
• Canonical SMILES: CC(CCN)O
• InChI: InChI=1S/C4H11NO/c1-4(6)2-3-5/h4,6H,2-3,5H2,1H3
• InChIKey: NAXUFNXWXFZVSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobutan-2-ol
• IUPAC Traditional name: 4-aminobutan-2-ol
• Synonyms: 4-aminobutan-2-ol; 4-Amino-2-butanol; 4-氨基-2-丁醇

Database IDs

• CAS Number: 39884-48-5
• EC Number: 254-673-2
• MDL Number: MFCD00216936
• Beilstein Number: 969166
• PubChem SID: 24846025; 162250380
• PubChem CID: 170254

CALCULATED PROPERTIES

• Acid pKa: 15.623812
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.8507538
• LogD (pH = 7.4): -3.1735716
• Log P: -0.8390261
• Molar Refractivity: 25.4953 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

• Density: 0.938 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.453
• Hydrophobicity(logP): -0.648

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3

Product Information

• Purity: ≥98.0% (T); 95%
• Grade: purum
• Linear Formula: NH2CH2CH2CH(OH)CH3