2-(propylamino)ethan-1-ol

• ChemBase ID: 150289
• Molecular Formular: C5H13NO
• Molecular Mass: 103.16282
• Monoisotopic Mass: 103.09971404
• SMILES: CCCNCCO
• Canonical SMILES: CCCNCCO
• InChI: InChI=1S/C5H13NO/c1-2-3-6-4-5-7/h6-7H,2-5H2,1H3
• InChIKey: BCLSJHWBDUYDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propylamino)ethan-1-ol
• IUPAC Traditional name: ethanol, 2-(propylamino)-
• Synonyms: 2-(Propylamino)ethanol; N-Propylethanolamine; 2-(Propylamino)ethanol; N-丙基乙醇胺; 2-(丙氨基)乙醇

Database IDs

• CAS Number: 16369-21-4
• EC Number: 240-426-6
• MDL Number: MFCD00002844
• PubChem SID: 24870647; 162244450
• PubChem CID: 85382

CALCULATED PROPERTIES

• Acid pKa: 15.602246
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.222757
• LogD (pH = 7.4): -2.5219543
• Log P: -0.003650134
• Molar Refractivity: 30.2583 cm^3
• Polarizability: 12.084012 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 182 °C(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 0.9 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4415(lit.)

Safety Information

• RTECS: KM2885000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• 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 2

Product Information

• Purity: ≥99%; 95+%
• Linear Formula: CH3CH2CH2NHCH2CH2OH

DETAILS

Sigma Aldrich - 470201

Packaging
25 mL in glass bottle