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Methyl octanoate (Standard)

CAT: 0804-HY-W087943R-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W087943R-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Methyl octanoate (Standard) is the analytical standard of Methyl octanoate. This product is intended for research and analytical applications. Methyl octanoate, a volatile compound, is an aroma component persimmon wine[1].
CAS Number
111-11-5
UNSPSC
12352211
Target
Others; Reference Standards
Type
Reference Standards
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/methyl-octanoate-standard.html
Smiles
CCCCCCCC(OC)=O
Molecular Formula
C9H18O2
Molecular Weight
158.24
References & Citations
[1]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
Reference Standards

Chemical Information

Methyl Octanoate

Methyl octanoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of octanoic acid with the hydroxy group of methanol. It has a role as a metabolite. It is a fatty acid methyl ester and an octanoate ester.

CAS Number111-11-5
PubChem CID8091
IUPAC Namemethyl octanoate
Molecular FormulaC9H18O2
Molecular Weight158.24
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
CCCCCCCC(=O)OC
InChI
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
InChIKey
JGHZJRVDZXSNKQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl Octanoate
CAS: 111-11-5
CID: 8091
Formula: C9H18O2
MW: 158.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight158.24
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass158.130679813
Monoisotopic Mass158.130679813
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity99.7
Isotope Atom Count0
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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