1-(2,6-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 69913
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C(=O)(C)c1c(cccc1O)O
• Canonical SMILES: CC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3
• InChIKey: YPTJKHVBDCRKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,6-dihydroxyphenyl)ethanone
• Synonyms: 1-(2,6-Dihydroxyphenyl)ethanone; 2-Acetyl-1,3-benzenediol; NSC 615; γ-Resacetophenone; 2-Acetyl-1,3-dihydroxybenzene; 2′,6′-Dihydroxyacetophenone; 2',6'-Dihydroxyacetophenone; 2-Acetylbenzene-1,3-diol; 2-Acetylresorcinol; 1-(2,6-Dihydroxyphenyl)ethan-1-one; 2',6'-Dihydroxyacetophenone 98%; 2',6'-Dihydroxyacetophenone; 2-乙酰-1,3-二羟基苯; 2-乙酰基间苯二酚; 2′,6′-二羟基苯乙酮; 2',6'-二羟基苯乙酮

Database IDs

• CAS Number: 699-83-2
• EC Number: 211-833-6
• MDL Number: MFCD00002270
• Beilstein Number: 1366061
• PubChem SID: 162035638; 24893345; 24863325
• PubChem CID: 69687

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 2.2236207
• LogD (pH = 7.4): 2.2126071
• Log P: 2.2237628
• Molar Refractivity: 40.4226 cm^3
• Polarizability: 15.296023 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.981915
• H Acceptors: 3

PROPERTIES

Physical Property

• Solubility: dioxane: soluble50 mg/mL, clear
• Melting Point: 154-158 °C; 156-158 °C(lit.); 156-158°C; 156-159°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); ≥99.5%; ≥99.5% (HPLC); 95+%; 97%; 98%; 98+%
• Grade: matrix substance for MALDI-MS; puriss. p.a.; purum
• Cation Traces: Ca: ≤10 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; lipids; peptides; proteins
• Linear Formula: (HO)2C6H3COCH3

DETAILS

Sigma Aldrich - D107808

Packaging
10 g in poly bottle

Sigma Aldrich - 37468

Application
Used with diammonium hydrogen citrate for MALDI-MS of PMP-labeled acidic and neutral glycans.1
Protocols & Applications
Methods of glycosylated protein analysis by Mass Spectrometry