(2H7)propan-2-ol

• ChemBase ID: 171848
• Molecular Formular: C3H8O
• Molecular Mass: 60.09502
• Monoisotopic Mass: 60.05751488
• SMILES: C(O)(C)C
• Canonical SMILES: CC(O)C
• InChI: InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
• InChIKey: KFZMGEQAYNKOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₇)propan-2-ol
• IUPAC Traditional name: (^2H₇)propan-2-ol
• Synonyms: Isopropyl-d7 Alcohol; Isopropanol-d7

Database IDs

• CAS Number: 19214-96-1
• PubChem SID: 164227758
• PubChem CID: 12213347

CALCULATED PROPERTIES

• Acid pKa: 17.262587
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2548059
• LogD (pH = 7.4): 0.25480592
• Log P: 0.25480592
• Molar Refractivity: 17.4287 cm^3
• Polarizability: 6.874204 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I822752

A deuterated alcohol used in the study of lignite liquefaction.

REFERENCES

• Kuznetov, P.N. et al.: Fuel, 70, 559 (1991)