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Pimelic acid, 3-chlorophenyl pentyl ester
SpectraBase Compound ID GnSqwBaN0IE
InChI InChI=1S/C18H25ClO4/c1-2-3-7-13-22-17(20)11-5-4-6-12-18(21)23-16-10-8-9-15(19)14-16/h8-10,14H,2-7,11-13H2,1H3
InChIKey FQOPPUXDFFWXOW-UHFFFAOYSA-N
Mol Weight 340.85 g/mol
Molecular Formula C18H25ClO4
Exact Mass 340.144137 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7hzzapZZDE6
Name Pimelic acid, 3-chlorophenyl pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 340.144136981 u
Formula C18H25ClO4
InChI InChI=1S/C18H25ClO4/c1-2-3-7-13-22-17(20)11-5-4-6-12-18(21)23-16-10-8-9-15(19)14-16/h8-10,14H,2-7,11-13H2,1H3
InChIKey FQOPPUXDFFWXOW-UHFFFAOYSA-N
Molecular Weight 340.847 g/mol
SMILES C(OC1=CC=CC(=C1)Cl)(=O)CCCCCC(OCCCCC)=O