1-[2,4-dihydroxy-5-(propan-2-yl)phenyl]ethan-1-one

• ChemBase ID: 294623
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CC(C)c1cc(C(=O)C)c(O)cc1O
• Canonical SMILES: CC(c1cc(C(=O)C)c(cc1O)O)C
• InChI: InChI=1S/C11H14O3/c1-6(2)8-4-9(7(3)12)11(14)5-10(8)13/h4-6,13-14H,1-3H3
• InChIKey: YFIAXNACMLJXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,4-dihydroxy-5-(propan-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxy-5-isopropylphenyl)ethanone
• Synonyms: 1-(2,4-Dihydroxy-5-isopropylphenyl)ethanone

Database IDs

• CAS Number: 747414-17-1
• MDL Number: MFCD12827976
• PubChem SID: 180680154
• PubChem CID: 24773360

CALCULATED PROPERTIES

• Acid pKa: 8.341748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8181512
• LogD (pH = 7.4): 2.7720711
• Log P: 2.8187718
• Molar Refractivity: 54.6134 cm^3
• Polarizability: 20.723274 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%