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

• ChemBase ID: 127141
• Molecular Formular: C12H28O6
• Molecular Mass: 268.34712
• Monoisotopic Mass: 268.18858862
• SMILES: CCC(O)OC(CC)O.CC(COCC(C)O)O
• Canonical SMILES: CC(COCC(O)C)O.CCC(OC(CC)O)O
• InChI: InChI=1S/2C6H14O3/c1-5(7)3-9-4-6(2)8;1-3-5(7)9-6(8)4-2/h2*5-8H,3-4H2,1-2H3
• InChIKey: ZWHXRCBKXVJADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-hydroxypropoxy)propan-1-ol; 1-(2-hydroxypropoxy)propan-2-ol
• IUPAC Traditional name: 1,1'-oxydi-2-propanol; dipropylene glycol
• Synonyms: 1,1'-Oxybis(1-propanol) and; 1,1'-Oxybis(2-propanol); Dipropylene glycol

Database IDs

• CAS Number: 25265-71-8
• EC Number: 246-770-3
• PubChem SID: 162221463
• PubChem CID: 57483531
• Chemspider ID: NA
• Wikipedia Title: Dipropylene_glycol

CALCULATED PROPERTIES

• Acid pKa: 12.118569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6973592
• LogD (pH = 7.4): 0.69735104
• Log P: 0.6973593
• Molar Refractivity: 33.8383 cm^3
• Polarizability: 13.751487 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: miscible with water, soluble in ethanol
• Apperance: colorless liquid
• Boiling Point: 230.5 °C
• Flash Point: 121 °C
• Auto Ignition Point: 310 °C
• Density: 1.0206 g/cm^3 at 20 °C

Safety Information

• NFPA704:
  

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