3-(methylamino)propan-1-ol

• ChemBase ID: 143239
• Molecular Formular: C4H11NO
• Molecular Mass: 89.13624
• Monoisotopic Mass: 89.08406398
• SMILES: CNCCCO
• Canonical SMILES: CNCCCO
• InChI: InChI=1S/C4H11NO/c1-5-3-2-4-6/h5-6H,2-4H2,1H3
• InChIKey: KRGXWTOLFOPIKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)propan-1-ol
• IUPAC Traditional name: 3-(methylamino)propan-1-ol
• Synonyms: 3-(Methylamino)propan-1-ol; 3-Methylamino-1-propanol; 3-甲氨基-1-丙醇

Database IDs

• CAS Number: 42055-15-2
• MDL Number: MFCD06797456
• PubChem SID: 162237460
• PubChem CID: 10148986

CALCULATED PROPERTIES

• Acid pKa: 15.933854
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.0419483
• LogD (pH = 7.4): -3.3385117
• Log P: -0.82302076
• Molar Refractivity: 25.8511 cm^3
• Polarizability: 10.242338 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 179.6 °F; 82 °C
• Density: 0.917 g/mL at 25 °C
• Refractive Index: n20/D 1.448

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2735 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 96%
• Empirical Formula (Hill Notation): C4H11NO

DETAILS

Sigma Aldrich - 715662

Packaging
1 g in glass bottle