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163428-90-8 molecular structure
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2-(3,4-dimethoxyphenyl)-2-oxoacetaldehyde hydrate

ChemBase ID: 15498
Molecular Formular: C10H12O5
Molecular Mass: 212.19928
Monoisotopic Mass: 212.06847348
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)OC)OC)C=O.O
Canonical SMILES:
O=CC(=O)c1ccc(c(c1)OC)OC.O
InChI:
InChI=1S/C10H10O4.H2O/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2;/h3-6H,1-2H3;1H2
InChIKey:
HVXVAKHTLMPFDQ-UHFFFAOYSA-N

Cite this record

CBID:15498 http://www.chembase.cn/molecule-15498.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-dimethoxyphenyl)-2-oxoacetaldehyde hydrate
IUPAC Traditional name
2-(3,4-dimethoxyphenyl)-2-oxoacetaldehyde hydrate
Synonyms
3,4-Dimethoxyphenylglyoxal hydrate
3,4-Dimethoxyphenylglyoxal hydrate 95%
3,4-Dimethoxyphenylglyoxal hydrate
3,4-二甲氧基苯基乙二醛 水合物
CAS Number
163428-90-8
EC Number
000-000-0
MDL Number
MFCD06800598
Beilstein Number
3092619
PubChem SID
160978805
PubChem CID
44118538

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.368469  H Acceptors
H Donor LogD (pH = 5.5) 1.3052214 
LogD (pH = 7.4) 1.3052214  Log P 1.3052214 
Molar Refractivity 50.2435 cm3 Polarizability 19.20852 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118-120°C expand Show data source
89-91°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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