1-(2,4-dihydroxy-3-methylphenyl)propan-1-one

• ChemBase ID: 75057
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: Oc1ccc(c(c1C)O)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(c(c1O)C)O
• InChI: InChI=1S/C10H12O3/c1-3-8(11)7-4-5-9(12)6(2)10(7)13/h4-5,12-13H,3H2,1-2H3
• InChIKey: VSJSCDVYCXQGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxy-3-methylphenyl)propan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxy-3-methylphenyl)propan-1-one
• Synonyms: 1-(2,4-Dihydroxy-3-methylphenyl)propan-1-one; 4-(Ethylcarbonyl)-2-methylbenzene-1,3-diol; 2,6-Dihydroxy-3-(ethylcarbonyl)toluene; 2',4'-Dihydroxy-3'-methylpropiophenone

Database IDs

• CAS Number: 63876-46-0
• MDL Number: MFCD00010818
• PubChem SID: 162039975
• PubChem CID: 592157

CALCULATED PROPERTIES

• Acid pKa: 8.316114
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7870615
• LogD (pH = 7.4): 2.7383254
• Log P: 2.78772
• Molar Refractivity: 50.0907 cm^3
• Polarizability: 18.889084 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-130°C

Safety Information

• Storage Warning: Irritant