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Ethyl 3-hydroxybutyrate-d5

CAT: 0804-HY-W012701SSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W012701SSize:10 mg
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Description
Ethyl 3-hydroxybutyrate-d5 is the deuterium labeled Ethyl 3-hydroxybutyrate. Ethyl 3-hydroxybutyrate is a fragrance found in wine and Tribolium castaneum[1][2].
CAS Number
1206486-01-2
UNSPSC
12352211
Target
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Cancer
Smiles
[2H]C([2H])([2H])C([2H])([2H])OC(CC(O)C)=O
Molecular Formula
C6H7D5O3
Molecular Weight
137.19
References & Citations
[1]Ortega C, et al. Fast analysis of important wine volatile compounds development and validation of a new method based on gas chromatographic-flame ionisation detection analysis of dichloromethane microextracts. J Chromatogr A. 2001 Jul 20;923 (1-2) :205-14.|[2]Jonfia-Essien WA, et al. Behavioural responses of Tribolium castaneum (Herbst) to volatiles identified from dry cocoa beans. Pak J Biol Sci. 2007 Oct 15;10 (20) :3549-56.|[3]Zhou Y, et al., Exploring the Therapeutic Potential of Ethyl 3-Hydroxybutyrate in Alleviating Skeletal Muscle Wasting in Cancer Cachexia. Biomolecules. 2023 Aug 30;13 (9) :1330.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

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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