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10488-87-6 molecular structure
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ethyl 2-methyl-3-oxo-3-phenylpropanoate

ChemBase ID: 294307
Molecular Formular: C12H14O3
Molecular Mass: 206.23776
Monoisotopic Mass: 206.09429431
SMILES and InChIs

SMILES:
O=C(OCC)C(C)C(=O)c1ccccc1
Canonical SMILES:
CCOC(=O)C(C(=O)c1ccccc1)C
InChI:
InChI=1S/C12H14O3/c1-3-15-12(14)9(2)11(13)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKey:
RAWGHPXIJSCHFZ-UHFFFAOYSA-N

Cite this record

CBID:294307 http://www.chembase.cn/molecule-294307.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-methyl-3-oxo-3-phenylpropanoate
IUPAC Traditional name
ethyl 2-methyl-3-oxo-3-phenylpropanoate
Synonyms
Ethyl 2-methyl-3-oxo-3-phenylpropanoate
CAS Number
10488-87-6
PubChem SID
180679838
PubChem CID
139166

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD76884 Please log in.
Data Source Data ID
PubChem 139166 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.433645  H Acceptors
H Donor LogD (pH = 5.5) 2.4688096 
LogD (pH = 7.4) 2.4687703  Log P 2.46881 
Molar Refractivity 56.8971 cm3 Polarizability 22.19418 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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