2-(2-hydroxypropoxy)propan-1-ol

• ChemBase ID: 111203
• Molecular Formular: C6H14O3
• Molecular Mass: 134.17356
• Monoisotopic Mass: 134.09429431
• SMILES: CC(O)COC(C)CO
• Canonical SMILES: OCC(OCC(O)C)C
• InChI: InChI=1S/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3
• InChIKey: DUFKCOQISQKSAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxypropoxy)propan-1-ol
• IUPAC Traditional name: 2-(2-hydroxypropoxy)propan-1-ol
• Synonyms: POLYPROPYLENE GLYCOL

Database IDs

• CAS Number: 25322-69-4
• PubChem SID: 162103045
• PubChem CID: 32881

CALCULATED PROPERTIES

• Acid pKa: 14.460586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.42250454
• LogD (pH = 7.4): -0.42250457
• Log P: -0.42250454
• Molar Refractivity: 34.4347 cm^3
• Polarizability: 13.751487 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.004 g/ml

Safety Information

• RTECS: TR5600000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39