2,2-dimethyl-1-(5-methylfuran-2-yl)propan-1-ol

• ChemBase ID: 238684
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: c1(oc(cc1)C)C(C(C)(C)C)O
• Canonical SMILES: Cc1ccc(o1)C(C(C)(C)C)O
• InChI: InChI=1S/C10H16O2/c1-7-5-6-8(12-7)9(11)10(2,3)4/h5-6,9,11H,1-4H3
• InChIKey: BSFBBLKTFNJLHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-(5-methylfuran-2-yl)propan-1-ol
• IUPAC Traditional name: 2,2-dimethyl-1-(5-methylfuran-2-yl)propan-1-ol
• Synonyms: 2,2-dimethyl-1-(5-methylfuran-2-yl)propan-1-ol

Database IDs

• MDL Number: MFCD21328309
• PubChem SID: 164294594
• PubChem CID: 21060247

CALCULATED PROPERTIES

• Acid pKa: 13.109585
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1477752
• LogD (pH = 7.4): 2.1477742
• Log P: 2.1477752
• Molar Refractivity: 48.227 cm^3
• Polarizability: 18.777485 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.415

Product Information

• Purity: 95%