3-(nonyloxy)propane-1,2-diol

• ChemBase ID: 90407
• Molecular Formular: C12H26O3
• Molecular Mass: 218.33304
• Monoisotopic Mass: 218.18819469
• SMILES: OCC(O)COCCCCCCCCC
• Canonical SMILES: CCCCCCCCCOCC(CO)O
• InChI: InChI=1S/C12H26O3/c1-2-3-4-5-6-7-8-9-15-11-12(14)10-13/h12-14H,2-11H2,1H3
• InChIKey: PMMRWKHFAAVTRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(nonyloxy)propane-1,2-diol
• IUPAC Traditional name: 3-(nonyloxy)propane-1,2-diol
• Synonyms: 3-(Nonyloxy)propylene glycol; 3-(Nonyloxy)propane-1,2-diol

Database IDs

• CAS Number: 113676-50-9
• MDL Number: MFCD00171485
• PubChem SID: 162077217
• PubChem CID: 9920843

CALCULATED PROPERTIES

• Acid pKa: 13.641532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3508549
• LogD (pH = 7.4): 2.3508546
• Log P: 2.3508549
• Molar Refractivity: 62.1459 cm^3
• Polarizability: 24.762634 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant