6-ethoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-ol

• ChemBase ID: 35019
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: c12c(OC(CC1O)(C)C)ccc(c2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)C(O)CC(O2)(C)C
• InChI: InChI=1S/C13H18O3/c1-4-15-9-5-6-12-10(7-9)11(14)8-13(2,3)16-12/h5-7,11,14H,4,8H2,1-3H3
• InChIKey: BZBKSEGFBFWCKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-ol
• IUPAC Traditional name: 6-ethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-ol
• Synonyms: 6-Ethoxy-2,2-dimethylchroman-4-ol

Database IDs

• MDL Number: MFCD09882027
• PubChem SID: 160998326
• PubChem CID: 24252762

CALCULATED PROPERTIES

• Acid pKa: 14.0746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.892715
• LogD (pH = 7.4): 1.892715
• Log P: 1.892715
• Molar Refractivity: 62.1725 cm^3
• Polarizability: 24.45305 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false