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20577-73-5 molecular structure
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methyl 2,4-dioxo-4-phenylbutanoate

ChemBase ID: 41397
Molecular Formular: C11H10O4
Molecular Mass: 206.1947
Monoisotopic Mass: 206.0579088
SMILES and InChIs

SMILES:
C(=O)(CC(=O)c1ccccc1)C(=O)OC
Canonical SMILES:
COC(=O)C(=O)CC(=O)c1ccccc1
InChI:
InChI=1S/C11H10O4/c1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey:
AQYAHPDSJAFBOS-UHFFFAOYSA-N

Cite this record

CBID:41397 http://www.chembase.cn/molecule-41397.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,4-dioxo-4-phenylbutanoate
IUPAC Traditional name
methyl 2,4-dioxo-4-phenylbutanoate
Synonyms
Methyl 2,4-dioxo-4-phenylbutanoate
CAS Number
20577-73-5
MDL Number
MFCD00225528
PubChem SID
162046160
PubChem CID
308117

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.219491  H Acceptors
H Donor LogD (pH = 5.5) 2.091486 
LogD (pH = 7.4) 2.0850415  Log P 2.091569 
Molar Refractivity 52.92 cm3 Polarizability 20.462788 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
58 - 60°C expand Show data source
59 - 60 °C expand Show data source
59-60°C expand Show data source
Partition Coefficient
1.045 expand Show data source
Hydrophobicity(logP)
1.298 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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