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Ethyl (E) -octadec-11-en-9-ynoate

CAT: 1266-JH162638Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
159534-89-1
UN Code
UN 3082
Hazard Statement
Xi
Stability
Stable at normal temperatures and pressures.
Molecular Formula
C20H34O2
Molecular Weight
306.48
Product Name Synonym
Ethyl santalbate
Physical Properties
Solid
Hazardous Class
9
Safety Statements
S26
Density
1.555g/cm3
Flash Point
119.8oC
RIDADR
UN 3082
Melting Point
243-247oC (dec.)

Chemical Information

Ethyl ximenynate
CAS Number159534-89-1
PubChem CID11278197
IUPAC Nameethyl (E)-octadec-11-en-9-ynoate
Molecular FormulaC20H34O2
Molecular Weight306.5
XLogP7.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count14
Heavy Atom Count22
Formal Charge0
Complexity343
SMILES
CCCCCC/C=C/C#CCCCCCCCC(=O)OCC
InChI
InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h9-10H,3-8,13-19H2,1-2H3/b10-9+
InChIKey
AVULRCDYZOWVKE-MDZDMXLPSA-N
Chemical Structure
2D Structure
2D structure of Ethyl ximenynate
CAS: 159534-89-1
CID: 11278197
Formula: C20H34O2
MW: 306.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight306.5
XLogP37.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count14
Exact Mass306.255880323
Monoisotopic Mass306.255880323
Topological Polar Surface Area26.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity343
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
RG-E082508-01(E) -Ethyl Octadec-11-En-9-Ynoate
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GTR19276759-01Ethyl hept-6-ynoate
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