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Sebacic acid, isohexyl 3-phenylallyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Sebacic acid, isohexyl 3-phenylallyl ester
SpectraBase Compound ID BrFAcB0pWrp
InChI InChI=1S/C25H38O4/c1-22(2)14-12-20-28-24(26)18-10-5-3-4-6-11-19-25(27)29-21-13-17-23-15-8-7-9-16-23/h7-9,13,15-17,22H,3-6,10-12,14,18-21H2,1-2H3/b17-13+
InChIKey FYZOFBDADLGRQX-GHRIWEEISA-N
Mol Weight 402.6 g/mol
Molecular Formula C25H38O4
Exact Mass 402.27701 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LsDO4OGZi3H
Name Sebacic acid, isohexyl 3-phenylallyl ester
Comments Computed using HOSE algorithm
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Exact Mass 402.277009700 u
Formula C25H38O4
InChI InChI=1S/C25H38O4/c1-22(2)14-12-20-28-24(26)18-10-5-3-4-6-11-19-25(27)29-21-13-17-23-15-8-7-9-16-23/h7-9,13,15-17,22H,3-6,10-12,14,18-21H2,1-2H3/b17-13+
InChIKey FYZOFBDADLGRQX-GHRIWEEISA-N
Molecular Weight 402.575 g/mol
SMILES C(C(OC\C=C\C1=CC=CC=C1)=O)CCCCCCCC(OCCCC(C)C)=O