1-[2-hydroxy-6-(3-methylbutoxy)phenyl]ethan-1-one

• ChemBase ID: 79496
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: O=C(c1c(cccc1O)OCCC(C)C)C
• Canonical SMILES: CC(CCOc1cccc(c1C(=O)C)O)C
• InChI: InChI=1S/C13H18O3/c1-9(2)7-8-16-12-6-4-5-11(15)13(12)10(3)14/h4-6,9,15H,7-8H2,1-3H3
• InChIKey: KFBRVHJODGMLFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-6-(3-methylbutoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-hydroxy-6-(3-methylbutoxy)phenyl]ethanone
• Synonyms: 1-[2-Hydroxy-6-(3-methylbutoxy)phenyl]ethan-1-one; 2'-Hydroxy-6'-(3-methylbutoxy)acetophenone

Database IDs

• CAS Number: 249278-25-9
• MDL Number: MFCD00100622
• PubChem SID: 162044259
• PubChem CID: 586163

CALCULATED PROPERTIES

• Acid pKa: 10.208894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3305664
• LogD (pH = 7.4): 3.329906
• Log P: 3.3305748
• Molar Refractivity: 63.3271 cm^3
• Polarizability: 24.55273 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-27°C

Safety Information

• Storage Warning: Irritant