6,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol

• ChemBase ID: 114772
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: c12c(occ2)CC(CC1O)(C)C
• Canonical SMILES: OC1CC(C)(C)Cc2c1cco2
• InChI: InChI=1S/C10H14O2/c1-10(2)5-8(11)7-3-4-12-9(7)6-10/h3-4,8,11H,5-6H2,1-2H3
• InChIKey: SVFITFCAJJOCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol
• IUPAC Traditional name: 6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-ol
• Synonyms: 6,6-Dimethyl-4,5,6,7-tetrahydro-benzofuran-4-ol

Database IDs

• MDL Number: MFCD06742758
• PubChem SID: 162099684
• PubChem CID: 4913281

CALCULATED PROPERTIES

• Acid pKa: 14.030029
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6860944
• LogD (pH = 7.4): 1.6860943
• Log P: 1.6860944
• Molar Refractivity: 46.6243 cm^3
• Polarizability: 18.050442 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.23

Product Information

• Purity: 95+%