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Ethyl Butyrate-d3

CAT: 0572-TRC-E900692-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E900692-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
113435-99-7
Hazard Statement
Flammable liquid and vapour; UN number: UN1180; Packing Group: III
Smiles
[2H]C([2H])([2H])CCC(=O)OCC
Molecular Formula
C6 2H3 H9 O2
Molecular Weight
119.18
InChI
InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3/i1D3
Additionnal Information
IUPAC name: ethyl 4,4,4-trideuteriobutanoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Ethyl Butyrate-d3
CAS Number113435-99-7
PubChem CID12254374
IUPAC Nameethyl 4,4,4-trideuteriobutanoate
Molecular FormulaC6H12O2
Molecular Weight119.18
XLogP1.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count8
Formal Charge0
Complexity68
SMILES
[2H]C([2H])([2H])CCC(=O)OCC
InChI
InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3/i1D3
InChIKey
OBNCKNCVKJNDBV-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of Ethyl Butyrate-d3
CAS: 113435-99-7
CID: 12254374
Formula: C6H12O2
MW: 119.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight119.18
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass119.102559859
Monoisotopic Mass119.102559859
Topological Polar Surface Area26.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity68.9
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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