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Methyl Octanoate-d15

CAT: 0572-TRC-M324491-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M324491-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1219798-91-0
Synonyms
Methyl Octanoate-d15; Octanoic-d15 Acid Methyl Ester; Octanoic acid methyl ester-d15; Methyl caprylate-d15; Octanoic Acid Methyl Ester D15; Methyl Octanoate-D15
Hazard Statement
Combustible liquid
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
Molecular Formula
C9 D15 H3 O2
Molecular Weight
173.3305
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
Additionnal Information
IUPAC name: methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecadeuteriooctanoate
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

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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