1-(2,3,4-trihydroxyphenyl)hexan-1-one

• ChemBase ID: 87109
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: O=C(c1c(c(c(cc1)O)O)O)CCCCC
• Canonical SMILES: CCCCCC(=O)c1ccc(c(c1O)O)O
• InChI: InChI=1S/C12H16O4/c1-2-3-4-5-9(13)8-6-7-10(14)12(16)11(8)15/h6-7,14-16H,2-5H2,1H3
• InChIKey: GXMUVYYUELEOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,4-trihydroxyphenyl)hexan-1-one
• IUPAC Traditional name: 1-(2,3,4-trihydroxyphenyl)hexan-1-one
• Synonyms: 2',3',4'-Trihydroxyhexanophenone; 4-Hexanoylbenzene-1,2,3-triol; 1-(2,3,4-Trihydroxyphenyl)hexan-1-one

Database IDs

• CAS Number: 43043-26-1
• MDL Number: MFCD00663055
• PubChem SID: 162074225
• PubChem CID: 2801698

CALCULATED PROPERTIES

• Acid pKa: 7.9849668
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3030305
• LogD (pH = 7.4): 3.2048867
• Log P: 3.3044393
• Molar Refractivity: 60.8334 cm^3
• Polarizability: 23.268095 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant