1-[bis(2-hydroxypropyl)amino]propan-2-ol

• ChemBase ID: 111490
• Molecular Formular: C9H21NO3
• Molecular Mass: 191.26794
• Monoisotopic Mass: 191.15214354
• SMILES: CC(O)CN(CC(C)O)CC(C)O
• Canonical SMILES: CC(CN(CC(O)C)CC(O)C)O
• InChI: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3
• InChIKey: SLINHMUFWFWBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(2-hydroxypropyl)amino]propan-2-ol
• IUPAC Traditional name: 1-[bis(2-hydroxypropyl)amino]propan-2-ol
• Synonyms: 1,1′,1′′-Nitrilotri(-2-propanol); Tris(2-hydroxypropyl)amine; Triisopropanolamine; TRIISOPROPANOLAMINE; 1,1′,1′′-次氮基三(-2-丙醇); 三(2-羟丙基)胺; 三异丙醇胺

Database IDs

• CAS Number: 122-20-3
• EC Number: 204-528-4
• MDL Number: MFCD00004533
• Beilstein Number: 1071570
• PubChem SID: 24855404; 162090790
• PubChem CID: 24730

CALCULATED PROPERTIES

• Acid pKa: 14.809937
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.946936
• LogD (pH = 7.4): -2.502364
• Log P: -0.6304115
• Molar Refractivity: 52.1214 cm^3
• Polarizability: 20.706816 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45°C; 48-52 °C(lit.); 48-52°C
• Boiling Point: 189-191°C/23mm; 190 °C/23 mmHg(lit.); 305°C
• Flash Point: >110°C(230°F); 160 °C; 320 °F
• Density: 1.0 g/ml

Safety Information

• Storage Warning: Hygroscopic
• RTECS: UB8750000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36-52/53; R:36-52/53
• Safety Statements: 2-26-61; 26-61; S:26-61
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H412
• GHS Precautionary statements: P273-P305 + P351 + P338; P280-P273-P264-P305+P351+P338-P337+P313-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: [CH3CH(OH)CH2]3N

DETAILS

Sigma Aldrich - 254746

Packaging
1 kg in glass bottle
100 g in glass bottle