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Isopropyl Acetoacetate-d7

CAT: 0572-TRC-I823727-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-I823727-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1329502-96-6
Synonyms
3-Oxo-butanoic Acid 1-Methylethyl Ester-d7; 3-Oxobutanoic Acid Isopropyl Ester-d7; Acetoacetic Acid Isopropyl Ester-d7; Isopropyl Acetoacetate-d7;
Hazard Statement
No Data Available
Smiles
[2H]C([2H])([2H])C([2H])(OC(=O)CC(=O)C)C([2H])([2H])[2H]
Molecular Formula
C7H5D7O3
Molecular Weight
151.21
Shipping Conditions
Room Temperature

Chemical Information

Isopropyl Acetoacetate-d7
CAS Number1329502-96-6
PubChem CID71749587
IUPAC Name1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate
Molecular FormulaC7H12O3
Molecular Weight151.21
XLogP0.8
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count10
Formal Charge0
Complexity138
SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])OC(=O)CC(=O)C
InChI
InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3/i1D3,2D3,5D
InChIKey
GVIIRWAJDFKJMJ-TXVPSQRDSA-N
Chemical Structure
2D Structure
2D structure of Isopropyl Acetoacetate-d7
CAS: 1329502-96-6
CID: 71749587
Formula: C7H12O3
MW: 151.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight151.21
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass151.122581462
Monoisotopic Mass151.122581462
Topological Polar Surface Area43.4 Ų
Heavy Atom Count10
Formal Charge0
Complexity138
Isotope Atom Count7
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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