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Methyl 2-nonynoate

CAT: 0931-T203835Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T203835Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
111-80-8
Target
Others
Related Pathways
Others
Purity
0.999
Bioactivity
Methyl 2-nonynoate is an organic ester containing an alkynyl group and is commonly used in flavor preparation, organic synthesis and biochemical experiments.
Smiles
O=C(C#CCCCCCC)OC
Molecular Formula
C10H16O2
Molecular Weight
168.23
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Methyl 2-nonynoate

Methyl non-2-ynoate is a ynoate ester.

CAS Number111-80-8
PubChem CID8137
IUPAC Namemethyl non-2-ynoate
Molecular FormulaC10H16O2
Molecular Weight168.23
XLogP3.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count12
Formal Charge0
Complexity183
SMILES
CCCCCCC#CC(=O)OC
InChI
InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3
InChIKey
NTLJTUMJJWVCTL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 2-nonynoate
CAS: 111-80-8
CID: 8137
Formula: C10H16O2
MW: 168.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight168.23
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass168.115029749
Monoisotopic Mass168.115029749
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity183
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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