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Pimelic acid, 4-chloro-3-methylphenyl undecyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, 4-chloro-3-methylphenyl undecyl ester
SpectraBase Compound ID EGPyYPLoD5f
InChI InChI=1S/C25H39ClO4/c1-3-4-5-6-7-8-9-10-14-19-29-24(27)15-12-11-13-16-25(28)30-22-17-18-23(26)21(2)20-22/h17-18,20H,3-16,19H2,1-2H3
InChIKey RKDUZNSEPKAPJE-UHFFFAOYSA-N
Mol Weight 439.0 g/mol
Molecular Formula C25H39ClO4
Exact Mass 438.253687 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CV96dI6cukH
Name Pimelic acid, 4-chloro-3-methylphenyl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 438.253687432 u
Formula C25H39ClO4
InChI InChI=1S/C25H39ClO4/c1-3-4-5-6-7-8-9-10-14-19-29-24(27)15-12-11-13-16-25(28)30-22-17-18-23(26)21(2)20-22/h17-18,20H,3-16,19H2,1-2H3
InChIKey RKDUZNSEPKAPJE-UHFFFAOYSA-N
Molecular Weight 439.036 g/mol
SMILES C(OC1=CC=C(C(=C1)C)Cl)(=O)CCCCCC(OCCCCCCCCCCC)=O