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2-Ethylhexyl acetate-d17

CAT: 0804-HY-W015304SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W015304SSize:1 mg
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Description
2-Ethylhexyl acetate-d17 is the deuterium labeled 2-Ethylhexyl acetate[1].
CAS Number
1219802-70-6
UNSPSC
12352211
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
CC(OC([2H])([2H])C(C([2H])([2H])C([2H])([2H])[2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])=O
Molecular Formula
C10H3D17O2
Molecular Weight
189.37
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

(+/-)-2-Ethylhexyl-d17 acetate
CAS Number1219802-70-6
PubChem CID131869325
IUPAC Name[1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexyl] acetate
Molecular FormulaC10H20O2
Molecular Weight189.37
XLogP3.2
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Heavy Atom Count12
Formal Charge0
Complexity121
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])OC(=O)C
InChI
InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3/i1D3,2D3,4D2,5D2,6D2,7D2,8D2,10D
InChIKey
WOYWLLHHWAMFCB-PFUYVGSFSA-N
Chemical Structure
2D Structure
2D structure of (+/-)-2-Ethylhexyl-d17 acetate
CAS: 1219802-70-6
CID: 131869325
Formula: C10H20O2
MW: 189.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight189.37
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass189.253034558
Monoisotopic Mass189.253034558
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity121
Isotope Atom Count17
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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CatalogName
sc-4975972-Ethylhexyl Tetrabromophthalate-d17
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