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Sebacic acid, decyl 3,5-dimethylphenyl ester

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Sebacic acid, decyl 3,5-dimethylphenyl ester
SpectraBase Compound ID 2SNlcSKHeLn
InChI InChI=1S/C28H46O4/c1-4-5-6-7-8-11-14-17-20-31-27(29)18-15-12-9-10-13-16-19-28(30)32-26-22-24(2)21-25(3)23-26/h21-23H,4-20H2,1-3H3
InChIKey WOPHWEMIBYYHMP-UHFFFAOYSA-N
Mol Weight 446.7 g/mol
Molecular Formula C28H46O4
Exact Mass 446.33961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7hMFmnVqOs
Name Sebacic acid, decyl 3,5-dimethylphenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-4-5-6-7-8-11-14-17-20-31-27(29)18-15-12-9-10-13-16-19-28(30)32-26-22-24(2)21-25(3)23-26/h21-23H,4-20H2,1-3H3
InChIKey WOPHWEMIBYYHMP-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C(CCCCCC(OC1=CC(C)=CC(C)=C1)=O)CCC(OCCCCCCCCCC)=O