1-[2-hydroxy-5-(propan-2-yl)phenyl]ethan-1-one

• ChemBase ID: 90689
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O=C(c1c(ccc(c1)C(C)C)O)C
• Canonical SMILES: CC(c1ccc(c(c1)C(=O)C)O)C
• InChI: InChI=1S/C11H14O2/c1-7(2)9-4-5-11(13)10(6-9)8(3)12/h4-7,13H,1-3H3
• InChIKey: SGDUYSKZFFCUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-5-(propan-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-5-isopropylphenyl)ethanone
• Synonyms: 2-Acetyl-4-isopropylphenol; 1-[2-Hydroxy-5-(prop-2-yl)phenyl]ethan-1-one; 2'-Hydroxy-5'-isopropylacetophenone

Database IDs

• CAS Number: 1634-36-2
• PubChem SID: 162077444
• PubChem CID: 11480784

CALCULATED PROPERTIES

• Acid pKa: 9.423095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1222856
• LogD (pH = 7.4): 3.118267
• Log P: 3.122337
• Molar Refractivity: 52.6325 cm^3
• Polarizability: 20.112328 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-132°C/10mm
• Refractive Index: 1.5367

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%