1-(2,4-dihydroxy-5-propylphenyl)ethan-1-one

• ChemBase ID: 79507
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: O=C(c1cc(c(cc1O)O)CCC)C
• Canonical SMILES: CCCc1cc(C(=O)C)c(cc1O)O
• InChI: InChI=1S/C11H14O3/c1-3-4-8-5-9(7(2)12)11(14)6-10(8)13/h5-6,13-14H,3-4H2,1-2H3
• InChIKey: QROITNMNXAFHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxy-5-propylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxy-5-propylphenyl)ethanone
• Synonyms: 1-(2,4-Dihydroxy-5-propylphenyl)ethan-1-one

Database IDs

• CAS Number: 63411-87-0
• MDL Number: MFCD00100627
• PubChem SID: 162044270
• PubChem CID: 2775153

CALCULATED PROPERTIES

• Acid pKa: 8.138706
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9753313
• LogD (pH = 7.4): 2.9040275
• Log P: 2.9763215
• Molar Refractivity: 54.6658 cm^3
• Polarizability: 20.72389 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101°C

Safety Information

• Storage Warning: Irritant