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51725-82-7 molecular structure
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ethyl 3-(2-methylphenyl)-3-oxopropanoate

ChemBase ID: 152844
Molecular Formular: C12H14O3
Molecular Mass: 206.23776
Monoisotopic Mass: 206.09429431
SMILES and InChIs

SMILES:
CCOC(=O)CC(=O)c1ccccc1C
Canonical SMILES:
CCOC(=O)CC(=O)c1ccccc1C
InChI:
InChI=1S/C12H14O3/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
InChIKey:
UNULPFKXRJPSCO-UHFFFAOYSA-N

Cite this record

CBID:152844 http://www.chembase.cn/molecule-152844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(2-methylphenyl)-3-oxopropanoate
IUPAC Traditional name
ethyl 3-(2-methylphenyl)-3-oxopropanoate
Synonyms
Ethyl 2-(2-methylbenzoyl)acetate
Ethyl 3-(2-methylphenyl)-3-oxopropanoate
Ethyl 3-oxo-3-(o-tolyl)propanoate
Ethyl o-methylbenzoylacetate
Ethyl o-toluoylacetate
Ethyl (2-methylbenzoyl)acetate
(2-甲基苯甲酰)乙酸乙酯
CAS Number
51725-82-7
MDL Number
MFCD03424817
PubChem SID
24879799
162246987
PubChem CID
2760276

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
559148 external link Add to cart Please log in.
Data Source Data ID
PubChem 2760276 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.02671  H Acceptors
H Donor LogD (pH = 5.5) 2.4392438 
LogD (pH = 7.4) 2.4391427  Log P 2.4392452 
Molar Refractivity 57.3638 cm3 Polarizability 22.118835 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
256-257 °C(lit.) expand Show data source
Density
1.069 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5255(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3C6H4COCH2CO2CH2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 559148 external link
Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of highly substituted furans by tandem condensation-cyclization reactions using bismuth triflate catalyst1
• Co/Mn-mediated oxidative cross-coupling2
• Enantioselective ruthenium-catalyzed hydrogenation3
• Preparation of cambinol analogs for sirtuin inhibition with antitumor action4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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