Home Carboxes 100117-62-2
100117-62-2,MFCD01311166
Catalog No.:AA0000X8
100117-62-2 | Benzeneacetic acid, 3,5-dimethyl-α-oxo-, ethyl ester
Pack Size
Purity
Availability
Price(USD)
Quantity
  
250mg
96%
1 week  
$134.00
- +
1g
96%
1 week  
$228.00
- +
5g
96%
1 week  
$603.00
- +
25g
96%
1 week  
$1,659.00
- +
  • Technical Information
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA0000X8
Chemical Name:
Benzeneacetic acid, 3,5-dimethyl-α-oxo-, ethyl ester
CAS Number:
100117-62-2
Molecular Formula:
C12H14O3
Molecular Weight:
206.2378
MDL Number:
MFCD01311166
IUPAC Name:
ethyl 2-(3,5-dimethylphenyl)-2-oxoacetate
InChI:
InChI=1S/C12H14O3/c1-4-15-12(14)11(13)10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3
InChI Key:
FSLQIQOXXSVLCU-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=O)c1cc(C)cc(c1)C
Properties
Computed Properties
 
Complexity:
237  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.094g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
206.241g/mol
Monoisotopic Mass:
206.094g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  

Synonyms
 
Ethyl 3,5-dimethylbenzoylformate 
100117-62-2 
ethyl 2-(3,5-dimethylphenyl)-2-oxoacetate 
ethyl 3,5-dimethylbenzoylformate, AldrichCPR 
(3,5-dimethylphenyl)oxoacetic acid ethyl ester 
J-000047 
2-Oxo-2-(3,5-dimethylphenyl)acetic acid ethyl ester 
Benzeneacetic acid, 3,5-dimethyl-alpha-oxo-, ethyl ester 
ZINC02574394 
CID2758830 
AC1MBZ13 
CTK3J8559 
DTXSID40374510 
ZINC2574394 
AKOS016016960 
AK176935 
BBV-45114946 
RT-022281 
Literature
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