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Sebacic acid, isohexyl 1-phenylpropyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, isohexyl 1-phenylpropyl ester
SpectraBase Compound ID AXOd0XYgY2G
InChI InChI=1S/C25H40O4/c1-4-23(22-16-10-9-11-17-22)29-25(27)19-13-8-6-5-7-12-18-24(26)28-20-14-15-21(2)3/h9-11,16-17,21,23H,4-8,12-15,18-20H2,1-3H3
InChIKey XOMCIYBTFOESMS-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 KSxVTdtJxVW
Name Sebacic acid, isohexyl 1-phenylpropyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-4-23(22-16-10-9-11-17-22)29-25(27)19-13-8-6-5-7-12-18-24(26)28-20-14-15-21(2)3/h9-11,16-17,21,23H,4-8,12-15,18-20H2,1-3H3
InChIKey XOMCIYBTFOESMS-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C(CCCC(OC(CC)C1=CC=CC=C1)=O)CCCCC(OCCCC(C)C)=O