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Sebacic acid, heptyl 2-methylbenzyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, heptyl 2-methylbenzyl ester
SpectraBase Compound ID A1Nov60oLnW
InChI InChI=1S/C25H40O4/c1-3-4-5-10-15-20-28-24(26)18-11-8-6-7-9-12-19-25(27)29-21-23-17-14-13-16-22(23)2/h13-14,16-17H,3-12,15,18-21H2,1-2H3
InChIKey KXNABPRVOGBCSO-UHFFFAOYSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DETlWBcuk6K
Name Sebacic acid, heptyl 2-methylbenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-3-4-5-10-15-20-28-24(26)18-11-8-6-7-9-12-19-25(27)29-21-23-17-14-13-16-22(23)2/h13-14,16-17H,3-12,15,18-21H2,1-2H3
InChIKey KXNABPRVOGBCSO-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C(CCCCCCC(OCCCCCCC)=O)CC(OCC=1C(C)=CC=CC1)=O