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1189873-72-0 molecular structure
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2-(4-ethoxyphenyl)-2-oxoacetaldehyde hydrate

ChemBase ID: 806206
Molecular Formular: C10H12O4
Molecular Mass: 196.19988
Monoisotopic Mass: 196.07355886
SMILES and InChIs

SMILES:
O.O=CC(=O)c1ccc(cc1)OCC
Canonical SMILES:
CCOc1ccc(cc1)C(=O)C=O.O
InChI:
InChI=1S/C10H10O3.H2O/c1-2-13-9-5-3-8(4-6-9)10(12)7-11;/h3-7H,2H2,1H3;1H2
InChIKey:
ZPPPJAZZBMWHNG-UHFFFAOYSA-N

Cite this record

CBID:806206 http://www.chembase.cn/molecule-806206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-ethoxyphenyl)-2-oxoacetaldehyde hydrate
IUPAC Traditional name
2-(4-ethoxyphenyl)-2-oxoacetaldehyde hydrate
Synonyms
4-ETHOXYPHENYLGLYOXAL HYDRATE
CAS Number
1189873-72-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23606 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23606 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.499838  H Acceptors
H Donor LogD (pH = 5.5) 1.8197007 
LogD (pH = 7.4) 1.8197007  Log P 1.8197007 
Molar Refractivity 48.5289 cm3 Polarizability 18.498417 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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