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Ethyl Isobutyrate-d6

CAT: 0024-sc-497968Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-497968Size:10 mg
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CAS Number
127074-27-5

Chemical Information

Ethyl Isobutyrate-d6

See also: Ethyl isobutyrate (annotation moved to).

CAS Number127074-27-5
PubChem CID12366588
IUPAC Nameethyl 3,3,3-trideuterio-2-(trideuteriomethyl)propanoate
Molecular FormulaC6H12O2
Molecular Weight122.19
XLogP1.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity76
SMILES
[2H]C([2H])([2H])C(C(=O)OCC)C([2H])([2H])[2H]
InChI
InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3/i2D3,3D3
InChIKey
WDAXFOBOLVPGLV-XERRXZQWSA-N
Chemical Structure
2D Structure
2D structure of Ethyl Isobutyrate-d6
CAS: 127074-27-5
CID: 12366588
Formula: C6H12O2
MW: 122.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight122.19
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass122.121390097
Monoisotopic Mass122.121390097
Topological Polar Surface Area26.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity76.6
Isotope Atom Count6
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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Alternative Products

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