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Fumaric acid, 8-chlorooctyl isobutyl ester
SpectraBase Compound ID 8Y5GiVCiN9Q
InChI InChI=1S/C16H27ClO4/c1-14(2)13-21-16(19)10-9-15(18)20-12-8-6-4-3-5-7-11-17/h9-10,14H,3-8,11-13H2,1-2H3/b10-9+
InChIKey MRHRYQMLUYULBY-MDZDMXLPSA-N
Mol Weight 318.84 g/mol
Molecular Formula C16H27ClO4
Exact Mass 318.159787 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FspXrfIssQA
Name Fumaric acid, 8-chlorooctyl isobutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 318.159787045 u
Formula C16H27ClO4
InChI InChI=1S/C16H27ClO4/c1-14(2)13-21-16(19)10-9-15(18)20-12-8-6-4-3-5-7-11-17/h9-10,14H,3-8,11-13H2,1-2H3/b10-9+
InChIKey MRHRYQMLUYULBY-MDZDMXLPSA-N
Molecular Weight 318.841 g/mol
SMILES C(\C=C\C(OCC(C)C)=O)(OCCCCCCCCCl)=O