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Ethyl 3-Hydroxybutyrate-d5

CAT: 0572-TRC-E918958-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E918958-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1206486-01-2
Synonyms
3-Hydroxy-butanoic Acid Ethyl Ester-d6; 3-hydroxy-butyric acid ethyl ester-d6; β-Hydroxy-butyric Acid Ethyl Ester-d6; (±)-3-Hydroxybutanoic acid ethyl ester-d6; (±)-Ethyl 3-hydroxybutyrate-d6; 3-Hydroxybutanoic acid ethyl ester-d6; 3-Hydroxybutyric acid ethyl ester-d6; DL-3-Hydroxy-n-butyrate ethyl ester-d6; Ethyl (±)-3-hydroxybutanoate-d6; Ethyl 3-hydroxybutanoate-d6; Ethyl DL-3-hydroxybutyrate-d6; Ethyl β-hydroxybutyrate-d6; NSC 42916-d6; NSC 8115-d6
Hazard Statement
No Data Available
Smiles
OC(CC(OC([2H])(C([2H])([2H])[2H])[2H])=O)C
Molecular Formula
C6H7D5O3
Molecular Weight
137.19
InChI
InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/i1D3,3D2
Additionnal Information
IUPAC name: ethyl-d5 3-hydroxybutanoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Ethyl 3-Hydroxybutyrate-d5
CAS Number1206486-01-2
PubChem CID171382704
IUPAC Name1,1,2,2,2-pentadeuterioethyl 3-hydroxybutanoate
Molecular FormulaC6H12O3
Molecular Weight137.19
XLogP0.2
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity90
SMILES
[2H]C([2H])([2H])C([2H])([2H])OC(=O)CC(C)O
InChI
InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/i1D3,3D2
InChIKey
OMSUIQOIVADKIM-WNWXXORZSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 3-Hydroxybutyrate-d5
CAS: 1206486-01-2
CID: 171382704
Formula: C6H12O3
MW: 137.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight137.19
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass137.110027970
Monoisotopic Mass137.110027970
Topological Polar Surface Area46.5 Ų
Heavy Atom Count9
Formal Charge0
Complexity90.3
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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449105Ethyl 3-Hydroxybutyrate-13C4
sc-239879Ethyl (S) -3-hydroxybutyrate
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448609-01Ethyl (R) -3-hydroxybutyrate
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