1-(4-hydroxyphenyl)dodecan-1-one

• ChemBase ID: 87107
• Molecular Formular: C18H28O2
• Molecular Mass: 276.41372
• Monoisotopic Mass: 276.20893014
• SMILES: O=C(c1ccc(cc1)O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-18(20)16-12-14-17(19)15-13-16/h12-15,19H,2-11H2,1H3
• InChIKey: LQWPEACAJAMZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00020172
• PubChem SID: 162074223
• PubChem CID: 585917

CALCULATED PROPERTIES

• Acid pKa: 7.7773824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.92671
• LogD (pH = 7.4): 5.7780848
• Log P: 5.928982
• Molar Refractivity: 84.4776 cm^3
• Polarizability: 33.101906 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 6.745

Product Information

• Purity: 95%