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Vaccenic Acid Methyl Ester

CAT: 0572-TRC-V070010-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V070010-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6198-58-9
Synonyms
trans-11-Octadecanoic acid methyl ester
Hazard Statement
Causes skin irritation
Purity
>95% (GC)
Smiles
CCCCCC\C=C\CCCCCCCCCC(=O)OC
Molecular Formula
C19 H36 O2
Molecular Weight
296.49
InChI
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9H,3-7,10-18H2,1-2H3/b9-8+
Additionnal Information
IUPAC name: methyl (E)-octadec-11-enoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Methyl vaccenate

RN given refers to (Z)-isomer

CAS Number6198-58-9
PubChem CID5364432
IUPAC Namemethyl (E)-octadec-11-enoate
Molecular FormulaC19H36O2
Molecular Weight296.5
XLogP7.6
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count16
Heavy Atom Count21
Formal Charge0
Complexity246
SMILES
CCCCCC/C=C/CCCCCCCCCC(=O)OC
InChI
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9H,3-7,10-18H2,1-2H3/b9-8+
InChIKey
PVVODBCDJBGMJL-CMDGGOBGSA-N
Chemical Structure
2D Structure
2D structure of Methyl vaccenate
CAS: 6198-58-9
CID: 5364432
Formula: C19H36O2
MW: 296.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight296.5
XLogP37.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count16
Exact Mass296.271530387
Monoisotopic Mass296.271530387
Topological Polar Surface Area26.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity246
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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