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Methyl octanoate-d15

CAT: 0804-HY-W087943S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W087943S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Methyl octanoate-d15 is the deuterium labeled Methyl octanoate. Methyl octanoate, a volatile compound, is an aroma component persimmon wine[1].
CAS Number
1219798-91-0
UNSPSC
12352211
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
COC(C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])=O
Molecular Formula
C9H3D15O2
Molecular Weight
173.33
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.|[2]Lu Y, et, al. Changes in the physicochemical components, polyphenol profile, and flavor of persimmon wine during spontaneous and inoculated fermentation. Food Sci Nutr. 2020 Apr 14;8 (6) :2728-2738.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Methyl Octanoate-d15
CAS Number1219798-91-0
PubChem CID92043217
IUPAC Namemethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecadeuteriooctanoate
Molecular FormulaC9H18O2
Molecular Weight173.33
XLogP3.6
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Heavy Atom Count11
Formal Charge0
Complexity99
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OC
InChI
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3/i1D3,3D2,4D2,5D2,6D2,7D2,8D2
InChIKey
JGHZJRVDZXSNKQ-KBZGSAGRSA-N
Chemical Structure
2D Structure
2D structure of Methyl Octanoate-d15
CAS: 1219798-91-0
CID: 92043217
Formula: C9H18O2
MW: 173.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight173.33
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass173.224831002
Monoisotopic Mass173.224831002
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity99.7
Isotope Atom Count15
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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