1-(4-hydroxyphenyl)butan-1-one

• ChemBase ID: 79616
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O=C(c1ccc(cc1)O)CCC
• Canonical SMILES: CCCC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C10H12O2/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,11H,2-3H2,1H3
• InChIKey: GFBLPULLSAPXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)butan-1-one
• IUPAC Traditional name: 1-(4-hydroxyphenyl)butan-1-one
• Synonyms: 1-(4-Hydroxyphenyl)butan-1-one

Database IDs

• CAS Number: 1009-11-6
• MDL Number: MFCD00020173
• PubChem SID: 162044379
• PubChem CID: 66092

CALCULATED PROPERTIES

• Acid pKa: 7.7774167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3701608
• LogD (pH = 7.4): 2.2215455
• Log P: 2.3724325
• Molar Refractivity: 47.6696 cm^3
• Polarizability: 18.346733 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%