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Ethyl Acetate-d8

CAT: 0572-TRC-E678351-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E678351-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
117121-81-0
Synonyms
Ethyl-d5 Acetate-d3; Ethyl-1,1,2,2,2-d5 Ester Acetic-2,2,2-d3 Acid; Ethyl-d5 Ester Acetic-d3 Acid
Hazard Statement
Highly flammable liquid and vapour; UN number: UN1173; Packing Group: II
Purity
>95% (GC)
Smiles
[2H]C([2H])([2H])C(=O)OC([2H])([2H])C([2H])([2H])[2H]
Molecular Formula
C4 D8 O2
Molecular Weight
96.15
InChI
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i1D3,2D3,3D2
Additionnal Information
IUPAC name: 1,1,2,2,2-pentadeuterioethyl 2,2,2-trideuterioacetate
Shipping Conditions
Ice Packs
Storage Conditions
+4°C

Chemical Information

Ethyl acetate-d8
CAS Number117121-81-0
PubChem CID16213791
IUPAC Name1,1,2,2,2-pentadeuterioethyl 2,2,2-trideuterioacetate
Molecular FormulaC4H8O2
Molecular Weight96.15
XLogP0.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count6
Formal Charge0
Complexity49
SMILES
[2H]C([2H])([2H])C(=O)OC([2H])([2H])C([2H])([2H])[2H]
InChI
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i1D3,2D3,3D2
InChIKey
XEKOWRVHYACXOJ-AUOAYUKBSA-N
Chemical Structure
2D Structure
2D structure of Ethyl acetate-d8
CAS: 117121-81-0
CID: 16213791
Formula: C4H8O2
MW: 96.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight96.15
XLogP30.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass96.102643461
Monoisotopic Mass96.102643461
Topological Polar Surface Area26.3 Ų
Heavy Atom Count6
Formal Charge0
Complexity49.5
Isotope Atom Count8
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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