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480-66-0 molecular structure
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1-(2,4,6-trihydroxyphenyl)ethan-1-one hydrate

ChemBase ID: 79500
Molecular Formular: C8H10O5
Molecular Mass: 186.162
Monoisotopic Mass: 186.05282342
SMILES and InChIs

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

Cite this record

CBID:79500 http://www.chembase.cn/molecule-79500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.025663  H Acceptors
H Donor LogD (pH = 5.5) 1.918914 
LogD (pH = 7.4) 1.8285933  Log P 1.9201974 
Molar Refractivity 42.4035 cm3 Polarizability 15.949516 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
light yellow expand Show data source
Melting Point
218-222 °C expand Show data source
219-221 °C(lit.) expand Show data source
219-221°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
≥99.5% expand Show data source
≥99.5% (HPLC) expand Show data source
98% expand Show data source
Grade
matrix substance for MALDI-MS expand Show data source
puriss. p.a. expand Show data source
purum expand Show data source
Suitability
in accordance for UV test expand Show data source
Cation Traces
Ca: ≤200 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Analyte suitability
glycans expand Show data source
oligonucleotides expand Show data source
peptides expand Show data source
proteins expand Show data source
Linear Formula
(HO)3C6H2COCH3·H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T64602 external link
Packaging
10, 25 g in poly bottle
Sigma Aldrich - 91928 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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