2-aminopropan-1-ol; propane-1,2,3-triol; propane-1,2-diol

• ChemBase ID: 138028
• Molecular Formular: C9H25NO6
• Molecular Mass: 243.2979
• Monoisotopic Mass: 243.16818753
• SMILES: CC(CO)N.CC(CO)O.C(C(CO)O)O
• Canonical SMILES: OCC(CO)O.OCC(N)C.OCC(O)C
• InChI: InChI=1S/C3H9NO.C3H8O3.C3H8O2/c1-3(4)2-5;4-1-3(6)2-5;1-3(5)2-4/h3,5H,2,4H2,1H3;3-6H,1-2H2;3-5H,2H2,1H3
• InChIKey: UJVQFDOJGUHDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopropan-1-ol; propane-1,2,3-triol; propane-1,2-diol
• IUPAC Traditional name: 1,2-propanediol; 2-aminopropanol; glycerol
• Synonyms: Glycerol tris[poly(propylene glycol), amine terminated] ether; 甘油三[聚(丙二醇),端氨基]醚

Database IDs

• CAS Number: 64852-22-8
• MDL Number: MFCD00197864
• PubChem SID: 162232287
• PubChem CID: 16212617

CALCULATED PROPERTIES

• Acid pKa: 13.605499
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.839014
• LogD (pH = 7.4): -1.8390143
• Log P: -1.839014
• Molar Refractivity: 20.5161 cm^3
• Polarizability: 8.232059 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-41
• Safety Statements: 26-36
• 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

• Mol. Weight: average Mn ~5,000
• Linear Formula: [-CH(CH2-)2][[OCH2CH(CH3)]nNH2]3