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Ethyl Propionylacetate-d3

CAT: 0572-TRC-E925397-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E925397-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1346598-17-1
Synonyms
3-Oxopentanoic Acid Ethyl Ester; 3-Oxovaleric Acid Ethyl Ester; 3-Oxopentanoic Acid Ethyl Ester; Ethyl 3-Ketopentanoate; Ethyl 3-Oxopentanoate; Ethyl 3-Oxovalerate; Ethyl Propanoylacetate; Ethyl Propioacetate; Ethyl .beta.-oxovalerate; NSC 7251; NSC 78662; Propionylacetic Acid Ethyl Ester;
Hazard Statement
No Data Available
Smiles
[2H]C([2H])([2H])CC(=O)CC(=O)OCC
Molecular Formula
C7H9D3O3
Molecular Weight
147.19
Shipping Conditions
Room Temperature

Chemical Information

Ethyl Propionylacetate-d3
CAS Number1346598-17-1
PubChem CID71316653
IUPAC Nameethyl 5,5,5-trideuterio-3-oxopentanoate
Molecular FormulaC7H12O3
Molecular Weight147.19
XLogP0.7
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count10
Formal Charge0
Complexity129
SMILES
[2H]C([2H])([2H])CC(=O)CC(=O)OCC
InChI
InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3/i1D3
InChIKey
UDRCONFHWYGWFI-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of Ethyl Propionylacetate-d3
CAS: 1346598-17-1
CID: 71316653
Formula: C7H12O3
MW: 147.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight147.19
XLogP30.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass147.097474478
Monoisotopic Mass147.097474478
Topological Polar Surface Area43.4 Ų
Heavy Atom Count10
Formal Charge0
Complexity129
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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