3-(diethylamino)propane-1,2-diol

• ChemBase ID: 147523
• Molecular Formular: C7H17NO2
• Molecular Mass: 147.21538
• Monoisotopic Mass: 147.12592879
• SMILES: CCN(CC)CC(CO)O
• Canonical SMILES: OCC(CN(CC)CC)O
• InChI: InChI=1S/C7H17NO2/c1-3-8(4-2)5-7(10)6-9/h7,9-10H,3-6H2,1-2H3
• InChIKey: LTACQVCHVAUOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylamino)propane-1,2-diol
• IUPAC Traditional name: 3-(diethylamino)propane-1,2-diol
• Synonyms: 3-(Diethylamino)-1,2-propanediol; N,N-Diethylglycerylamine; 3-Diethylamino-1,2-propanediol; 3-(二乙胺基)-1,2-丙二醇; 3-二乙基氨基-1,2-丙烷二醇

Database IDs

• CAS Number: 621-56-7
• EC Number: 210-693-3
• MDL Number: MFCD00004716
• Beilstein Number: 1737402
• PubChem SID: 24852623; 162241711
• PubChem CID: 79074

CALCULATED PROPERTIES

• Acid pKa: 13.997724
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.688123
• LogD (pH = 7.4): -2.1737652
• Log P: -0.41665158
• Molar Refractivity: 41.7401 cm^3
• Polarizability: 16.39149 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 233-235 °C(lit.); 233-235°C
• Flash Point: 107°C(224°F); 108 °C; 226.4 °F
• Density: 0.965 g/mL at 25 °C(lit.); 0.970
• Refractive Index: 1.4602; n20/D 1.4602(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN2735
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34; 36/37/38
• Safety Statements: 23-26-36/37/39-45; 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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: 97%; 98%
• Linear Formula: (C2H5)2NCH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 210226

Packaging
50, 250 g in glass bottle