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Sebacic acid, 2-acetylphenyl heptyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 2-acetylphenyl heptyl ester
SpectraBase Compound ID 6K78IOkUwXI
InChI InChI=1S/C25H38O5/c1-3-4-5-10-15-20-29-24(27)18-11-8-6-7-9-12-19-25(28)30-23-17-14-13-16-22(23)21(2)26/h13-14,16-17H,3-12,15,18-20H2,1-2H3
InChIKey XETZEZZSBBIDSC-UHFFFAOYSA-N
Mol Weight 418.6 g/mol
Molecular Formula C25H38O5
Exact Mass 418.271924 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2Irv5LmF61m
Name Sebacic acid, 2-acetylphenyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 418.271924319 u
Formula C25H38O5
InChI InChI=1S/C25H38O5/c1-3-4-5-10-15-20-29-24(27)18-11-8-6-7-9-12-19-25(28)30-23-17-14-13-16-22(23)21(2)26/h13-14,16-17H,3-12,15,18-20H2,1-2H3
InChIKey XETZEZZSBBIDSC-UHFFFAOYSA-N
Molecular Weight 418.574 g/mol
SMILES C(CCCCC(OC1=C(C(C)=O)C=CC=C1)=O)CCCC(OCCCCCCC)=O