3-(dimethylamino)propan-1-ol

• ChemBase ID: 89847
• Molecular Formular: C5H13NO
• Molecular Mass: 103.16282
• Monoisotopic Mass: 103.09971404
• SMILES: N(C)(CCCO)C
• Canonical SMILES: OCCCN(C)C
• InChI: InChI=1S/C5H13NO/c1-6(2)4-3-5-7/h7H,3-5H2,1-2H3
• InChIKey: PYSGFFTXMUWEOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)propan-1-ol
• IUPAC Traditional name: 1-propanol, 3-(dimethylamino)-
• Synonyms: 3-(dimethylamino)propan-1-ol; 3-Dimethylaminopropan-1-ol; 3-Dimethylamino-1-propanol; 3-二甲氨基-1-丙醇; 3-二甲基氨基-1-丙醇

Database IDs

• CAS Number: 3179-63-3
• EC Number: 221-659-2
• MDL Number: MFCD00002945
• Beilstein Number: 1732032
• PubChem SID: 162076702; 24893441
• PubChem CID: 76646

CALCULATED PROPERTIES

• Acid pKa: 15.933407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7116609
• LogD (pH = 7.4): -2.1975935
• Log P: -0.43997282
• Molar Refractivity: 31.1458 cm^3
• Polarizability: 12.084012 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -35°C
• Boiling Point: 162-164°C; 163-164 °C(lit.); 163-164°C
• Flash Point: 105.8 °F; 41 °C; 54°C(129°F)
• Density: 0.872 g/mL at 25 °C(lit.); 0.88
• Refractive Index: 1.4360; n20/D 1.436; n20/D 1.436(lit.)

Safety Information

• RTECS: UB3155000
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: 1987; UN2734
• German water hazard class: 1
• Hazard Class: 3; 8
• Packing Group: 3; II
• Risk Statements: 10-22-34; 10-41
• Safety Statements: 20-23-26-36/37/39-45; 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H318; H301-H314-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 95+%; 99%
• Grade: purum
• Linear Formula: (CH3)2N(CH2)3OH

DETAILS

Sigma Aldrich - D144401

Packaging
5, 100, 500 mL in glass bottle