1-(2,4,6-trihydroxyphenyl)ethan-1-one hydrate

• ChemBase ID: 79500
• Molecular Formular: C8H10O5
• Molecular Mass: 186.162
• Monoisotopic Mass: 186.05282342
• SMILES: O=C(c1c(cc(cc1O)O)O)C.O
• Canonical SMILES: CC(=O)c1c(O)cc(cc1O)O.O
• InChI: InChI=1S/C8H8O4.H2O/c1-4(9)8-6(11)2-5(10)3-7(8)12;/h2-3,10-12H,1H3;1H2
• InChIKey: GDSIBPPJKSBCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,6-trihydroxyphenyl)ethan-1-one hydrate
• IUPAC Traditional name: 2,4,6-trihydroxyacetophenone hydrate
• Synonyms: 1-(2,4,6-Trihydroxyphenyl)ethan-1-one monohydrate; 2-Acetylbenzene-1,3,5-triol monohydrate; 2',4',6'-Trihydroxyacetophenone monohydrate; THAP; 2-Acetylphloroglucinol; 2′,4′,6′-Trihydroxyacetophenone monohydrate; 2-乙酰间苯三酚; 2,4,6-三羟基苯乙酮 一水合物

Database IDs

• CAS Number: 480-66-0; 249278-28-2
• EC Number: 207-556-5
• MDL Number: MFCD00149091
• Beilstein Number: 1911197
• PubChem SID: 24889585; 24866121; 24900377; 24889584; 162044263
• PubChem CID: 2775149

CALCULATED PROPERTIES

• Acid pKa: 8.025663
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.918914
• LogD (pH = 7.4): 1.8285933
• Log P: 1.9201974
• Molar Refractivity: 42.4035 cm^3
• Polarizability: 15.949516 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow
• Melting Point: 218-222 °C; 219-221 °C(lit.); 219-221°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC); ≥99.5%; ≥99.5% (HPLC); 98%
• Grade: matrix substance for MALDI-MS; puriss. p.a.; purum
• Suitability: in accordance for UV test
• Cation Traces: Ca: ≤200 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Analyte suitability: glycans; oligonucleotides; peptides; proteins
• Linear Formula: (HO)3C6H2COCH3·H2O

DETAILS

Sigma Aldrich - T64602

Packaging
10, 25 g in poly bottle

Sigma Aldrich - 91928

Application
Used in MALDI analysis of acidic glycans and glyco-peptides in negative ion mode. Lower limit of detection than 6-aza-2-thiothimidine.1
Protocols & Applications
Methods of glycosylated protein analysis by Mass Spectrometry