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Ethyl acetoacetate-13c

CAT: 0804-HY-Y1093S3-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-Y1093S3-01Size:100 mg
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Description
Ethyl acetoacetate-13C is the 13C labeled Ethyl acetoacetate[1]. Ethyl acetoacetate (Ethyl acetylacetate) is an ester widely used as an intermediate in the synthesis of many varieties of compounds[2][3][4]. Ethyl acetoacetate is an inhibitor of bacterial biofilm[5].
CAS Number
61973-42-0
UNSPSC
12352211
Hazard Statement
H302, H315, H319, H335
Target
Bacterial
Type
Isotope-Labeled Compounds
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/ethyl-acetoacetate-13c.html
Purity
98.6
Solubility
10 mM in DMSO
Smiles
O=C(OCC)C[13C](C)=O
Molecular Formula
C5 13CH10O3
Molecular Weight
131.13
Precautions
H302, H315, H319, H335
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.|[2]Rao M.Uppu, et al. Enantioselective catalytic asymmetric hydrogenation of ethyl acetoacetate in room temperature ionic liquids. Biochemical and Biophysical Research Communications. 1996 Dec; 229 (3) :764-769.|[3]Leo F. Salter, et al. A dual‐frequency Belousov Zhabotinskii oscillating reaction with ethyl acetoacetate as organic substrate. substrate. International Journal of Chemical Kinetics. 1982. 14 (8), 815–821.|[4]Iqbal S, et al. 2-Oxo-1,2,3,4-tetrahydropyrimidines Ethyl Esters as Potent β- Glucuronidase Inhibitors: One-pot Synthesis, In vitro and In silico Studies. Med Chem. 201814 (8) :818-830.|[5]Horne SM, et al. Acetoacetate and ethyl acetoacetate as novel inhibitors of bacterial biofilm. Lett Appl Microbiol. 2018 Apr66 (4) :329-339.
Shipping Conditions
Room Temperature
Storage Conditions
Store at room temperature 3 years
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Ethyl acetoacetate-3-13C
CAS Number61973-42-0
PubChem CID12196734
IUPAC Nameethyl 3-oxo(313C)butanoate
Molecular FormulaC6H10O3
Molecular Weight131.13
XLogP0.2
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity117
SMILES
CCOC(=O)C[13C](=O)C
InChI
InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3/i5+1
InChIKey
XYIBRDXRRQCHLP-HOSYLAQJSA-N
Chemical Structure
2D Structure
2D structure of Ethyl acetoacetate-3-13C
CAS: 61973-42-0
CID: 12196734
Formula: C6H10O3
MW: 131.13
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight131.13
XLogP30.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass131.06634901
Monoisotopic Mass131.06634901
Topological Polar Surface Area43.4 Ų
Heavy Atom Count9
Formal Charge0
Complexity117
Isotope Atom Count1
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes