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Ethyl acetoacetate-d3

CAT: 0804-HY-Y1093S4-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-Y1093S4-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Ethyl acetoacetate-d3 is the deuterium labeled Ethyl acetoacetate. Ethyl acetoacetate (Ethyl acetylacetate) is an ester widely used as an intermediate in the synthesis of many varieties of compounds[1][2][3]. Ethyl acetoacetate is an inhibitor of bacterial biofilm[4].
CAS Number
1565868-21-4
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
Infection; Inflammation/Immunology
Purity
98.0
Solubility
DMSO : 100mg/mL (ultrasonic) |H2O : 100mg/mL (ultrasonic)
Smiles
CCOC(CC(C([2H])([2H])[2H])=O)=O
Molecular Formula
C6H7D3O3
Molecular Weight
133.16
Precautions
H302, H315, H319, H335
References & Citations
[1]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.|[2]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.|[3]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. 2018;14 (8) :818-830. |[4]Horne SM, et al. Acetoacetate and ethyl acetoacetate as novel inhibitors of bacterial biofilm. Lett Appl Microbiol. 2018 Apr;66 (4) :329-339. |[5]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-223.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Ethyl acetoacetate-d3
CAS Number1565868-21-4
PubChem CID166642537
IUPAC Nameethyl 4,4,4-trideuterio-3-oxobutanoate
Molecular FormulaC6H10O3
Molecular Weight133.16
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
[2H]C([2H])([2H])C(=O)CC(=O)OCC
InChI
InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3/i2D3
InChIKey
XYIBRDXRRQCHLP-BMSJAHLVSA-N
Chemical Structure
2D Structure
2D structure of Ethyl acetoacetate-d3
CAS: 1565868-21-4
CID: 166642537
Formula: C6H10O3
MW: 133.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight133.16
XLogP30.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass133.081824415
Monoisotopic Mass133.081824415
Topological Polar Surface Area43.4 Ų
Heavy Atom Count9
Formal Charge0
Complexity117
Isotope Atom Count3
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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