2-propylpropane-1,3-diol

• ChemBase ID: 295791
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: CCCC(CO)CO
• Canonical SMILES: CCCC(CO)CO
• InChI: InChI=1S/C6H14O2/c1-2-3-6(4-7)5-8/h6-8H,2-5H2,1H3
• InChIKey: FZHZPYGRGQZBCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylpropane-1,3-diol
• IUPAC Traditional name: 2-propylpropane-1,3-diol
• Synonyms: 1,1-Bis(hydroxymethyl)butane; 2-n-Propyl-1,3-propanediol; 2-正丙基-1,3-丙二醇

Database IDs

• CAS Number: 2612-28-4
• MDL Number: MFCD00799394
• PubChem SID: 180681322
• PubChem CID: 7021156

CALCULATED PROPERTIES

• Acid pKa: 15.098384
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.21974155
• LogD (pH = 7.4): 0.21974154
• Log P: 0.21974155
• Molar Refractivity: 33.0374 cm^3
• Polarizability: 13.0251875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%