3-(propan-2-yloxy)propan-1-ol

• ChemBase ID: 45304
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: C(CO)COC(C)C
• Canonical SMILES: OCCCOC(C)C
• InChI: InChI=1S/C6H14O2/c1-6(2)8-5-3-4-7/h6-7H,3-5H2,1-2H3
• InChIKey: GBSGXZBOFKJGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yloxy)propan-1-ol
• IUPAC Traditional name: 1-propanol, 3-isopropoxy-
• Synonyms: 3-Isopropoxy-1-propanol; 3-(propan-2-yloxy)propan-1-ol

Database IDs

• CAS Number: 29387-84-6; 110-48-5
• MDL Number: MFCD01696843
• PubChem SID: 162050067
• PubChem CID: 99378

CALCULATED PROPERTIES

• Acid pKa: 15.89969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26779014
• LogD (pH = 7.4): 0.26779014
• Log P: 0.26779014
• Molar Refractivity: 33.3376 cm^3
• Polarizability: 13.096364 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.413

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%