1-(5-ethylfuran-2-yl)-2,2-dimethylpropan-1-ol

• ChemBase ID: 275534
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: c1(oc(cc1)CC)C(C(C)(C)C)O
• Canonical SMILES: CCc1ccc(o1)C(C(C)(C)C)O
• InChI: InChI=1S/C11H18O2/c1-5-8-6-7-9(13-8)10(12)11(2,3)4/h6-7,10,12H,5H2,1-4H3
• InChIKey: VXLWBLWVGDNGMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethylfuran-2-yl)-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 1-(5-ethylfuran-2-yl)-2,2-dimethylpropan-1-ol
• Synonyms: 1-(5-ethylfuran-2-yl)-2,2-dimethylpropan-1-ol

Database IDs

• MDL Number: MFCD18917382
• PubChem SID: 164331444
• PubChem CID: 54593717

CALCULATED PROPERTIES

• Acid pKa: 13.105453
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6702974
• LogD (pH = 7.4): 2.6702967
• Log P: 2.6702976
• Molar Refractivity: 52.751 cm^3
• Polarizability: 20.617834 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.944

Product Information

• Purity: 95%