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

• ChemBase ID: 34655
• Molecular Formular: C6H15NO2
• Molecular Mass: 133.1888
• Monoisotopic Mass: 133.11027873
• SMILES: N(CC(O)C)CC(O)C
• Canonical SMILES: CC(CNCC(O)C)O
• InChI: InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3
• InChIKey: LVTYICIALWPMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-hydroxypropyl)amino]propan-2-ol
• IUPAC Traditional name: diisopropanolamine
• Synonyms: 1-[(2-Hydroxypropyl)amino]propan-2-ol; 1,1'-azanediylbis(propan-2-ol); DIISOPROPANOLAMINE; Bis(2-hydroxypropyl)amine; 1,1-Iminodi-2-propanol; Diisopropanolamine; 1,1′-Iminodi-2-propanol; Diisopropanolamine; Bis(2-hydroxypropyl)amine; 二(2-羟丙基)胺; 1,1′-亚氨基二-2-丙醇; 二异丙醇胺; 双(2-羟丙基)胺

Database IDs

• CAS Number: 110-97-4
• EC Number: 203-820-9
• MDL Number: MFCD00004531
• Beilstein Number: 605363
• Merck Index: 143195
• PubChem SID: 160997962; 24848089; 24848959
• PubChem CID: 8086

CALCULATED PROPERTIES

• Acid pKa: 14.995149
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.9194562
• LogD (pH = 7.4): -2.8610728
• Log P: -0.7399324
• Molar Refractivity: 36.1156 cm^3
• Polarizability: 14.554339 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-45°C; 42-45 °C(lit.)
• Boiling Point: 249-250 °C/745 mmHg(lit.); 249-250°C
• Flash Point: 130°C(266°F); 135 °C; 275 °F
• Density: 1.004; 1.004 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive & Hygroscopic; IRRITANT
• RTECS: UB6600000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95%; 95+%; 98+%
• Impurities: ≤1% water
• Linear Formula: NH[CH2CH(OH)CH3]2

DETAILS

MP Biomedicals - 05209217

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 133019

Packaging
1 kg in glass bottle
250 g in glass bottle

Sigma Aldrich - 14960

Packaging
1 kg in poly bottle
250 g in poly bottle