3-(diethylamino)propan-1-ol

• ChemBase ID: 148105
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: CCN(CC)CCCO
• Canonical SMILES: OCCCN(CC)CC
• InChI: InChI=1S/C7H17NO/c1-3-8(4-2)6-5-7-9/h9H,3-7H2,1-2H3
• InChIKey: WKCYFSZDBICRKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylamino)propan-1-ol
• IUPAC Traditional name: 1-propanol, 3-(diethylamino)-
• Synonyms: 3-Diethylamino-1-propanol; 3-二乙氨基-1-丙醇

Database IDs

• CAS Number: 622-93-5
• EC Number: 210-759-1
• MDL Number: MFCD00002947
• PubChem SID: 24848996; 162242282
• PubChem CID: 12159

CALCULATED PROPERTIES

• Acid pKa: 15.933374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1495113
• LogD (pH = 7.4): -2.0075428
• Log P: 0.2736431
• Molar Refractivity: 40.643 cm^3
• Polarizability: 15.770842 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 81-83 °C/15 mmHg(lit.)
• Flash Point: 150.8 °F; 66 °C
• Density: 0.884 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4435(lit.)

Safety Information

• RTECS: UB1480000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Linear Formula: (C2H5)2N(CH2)3OH

DETAILS

Sigma Aldrich - 149993

Packaging
5 g in glass bottle