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Sebacic acid, heptadecyl phenyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, heptadecyl phenyl ester
SpectraBase Compound ID J7YUUyH03iE
InChI InChI=1S/C33H56O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-25-30-36-32(34)28-23-17-14-15-18-24-29-33(35)37-31-26-21-20-22-27-31/h20-22,26-27H,2-19,23-25,28-30H2,1H3
InChIKey JZIIHSSRVIZDNU-UHFFFAOYSA-N
Mol Weight 516.8 g/mol
Molecular Formula C33H56O4
Exact Mass 516.41786 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3AVLWV09zNN
Name Sebacic acid, heptadecyl phenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 516.417860279 u
Formula C33H56O4
InChI InChI=1S/C33H56O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-25-30-36-32(34)28-23-17-14-15-18-24-29-33(35)37-31-26-21-20-22-27-31/h20-22,26-27H,2-19,23-25,28-30H2,1H3
InChIKey JZIIHSSRVIZDNU-UHFFFAOYSA-N
Molecular Weight 516.807 g/mol
SMILES C(CCCCC(OC1=CC=CC=C1)=O)CCCC(OCCCCCCCCCCCCCCCCC)=O