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150114-69-5 molecular structure
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2-oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde hydrate

ChemBase ID: 15506
Molecular Formular: C11H14O6
Molecular Mass: 242.22526
Monoisotopic Mass: 242.07903817
SMILES and InChIs

SMILES:
C(=O)(C=O)c1cc(c(c(c1)OC)OC)OC.O
Canonical SMILES:
O=CC(=O)c1cc(OC)c(c(c1)OC)OC.O
InChI:
InChI=1S/C11H12O5.H2O/c1-14-9-4-7(8(13)6-12)5-10(15-2)11(9)16-3;/h4-6H,1-3H3;1H2
InChIKey:
WNXCGXWGPPAKFM-UHFFFAOYSA-N

Cite this record

CBID:15506 http://www.chembase.cn/molecule-15506.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde hydrate
IUPAC Traditional name
2-oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde hydrate
Synonyms
3,4,5-Trimethoxyphenylglyoxal hydrate
3,4,5-Trimethoxyphenylglyoxal hydrate
3,4,5-三甲氧基苯基乙二醛 水合物
CAS Number
150114-69-5
MDL Number
MFCD06801328
MFCD05664097
Beilstein Number
3733165
PubChem SID
160978813
PubChem CID
45074958

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45074958 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.235706  H Acceptors
H Donor LogD (pH = 5.5) 1.1475502 
LogD (pH = 7.4) 1.1475501  Log P 1.1475502 
Molar Refractivity 56.7067 cm3 Polarizability 21.75976 Å3
Polar Surface Area 61.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
126-139°C expand Show data source
135°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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98%, dry wt. basis expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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