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Ethyl benzoylformate

CAT: 0926-FE33198Size: 0.1 KgDry Ice: NoHazardous: No
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CAT#:0926-FE33198Size:0.1 Kg
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CAS Number
1603-79-8
MDL Number
MFCD00009120
Smiles
CCOC (=O) C (=O) C1=CC=CC=C1
Molecular Formula
C10H10O3
Molecular Weight
178.18 g/mol
Controlled
No

Chemical Information

Ethyl benzoylformate

Ethyl phenylglyoxylate is the ethyl ester of phenylglyoxylic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is functionally related to a phenylglyoxylic acid.

CAS Number1603-79-8
PubChem CID15349
IUPAC Nameethyl 2-oxo-2-phenylacetate
Molecular FormulaC10H10O3
Molecular Weight178.18
XLogP2
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity192
SMILES
CCOC(=O)C(=O)C1=CC=CC=C1
InChI
InChI=1S/C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey
QKLCQKPAECHXCQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl benzoylformate
CAS: 1603-79-8
CID: 15349
Formula: C10H10O3
MW: 178.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.18
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass178.062994177
Monoisotopic Mass178.062994177
Topological Polar Surface Area43.4 Ų
Heavy Atom Count13
Formal Charge0
Complexity192
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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