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Sebacic acid, 2-methylbenzyl nonyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 2-methylbenzyl nonyl ester
SpectraBase Compound ID 2okTYBFuI0m
InChI InChI=1S/C27H44O4/c1-3-4-5-6-9-12-17-22-30-26(28)20-13-10-7-8-11-14-21-27(29)31-23-25-19-16-15-18-24(25)2/h15-16,18-19H,3-14,17,20-23H2,1-2H3
InChIKey NCLKJRIUTLFCJX-UHFFFAOYSA-N
Mol Weight 432.6 g/mol
Molecular Formula C27H44O4
Exact Mass 432.32396 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FyBVltcSjSi
Name Sebacic acid, 2-methylbenzyl nonyl ester
Comments Computed using HOSE algorithm
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Exact Mass 432.323959893 u
Formula C27H44O4
InChI InChI=1S/C27H44O4/c1-3-4-5-6-9-12-17-22-30-26(28)20-13-10-7-8-11-14-21-27(29)31-23-25-19-16-15-18-24(25)2/h15-16,18-19H,3-14,17,20-23H2,1-2H3
InChIKey NCLKJRIUTLFCJX-UHFFFAOYSA-N
Molecular Weight 432.645 g/mol
SMILES C(CCCCCCC(OCCCCCCCCC)=O)CC(OCC=1C(C)=CC=CC1)=O