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5-Phenylvaleric acid, octadecyl ester

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

5-Phenylvaleric acid, octadecyl ester
SpectraBase Compound ID JjTJtQEE4Lx
InChI InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27-31-29(30)26-21-20-25-28-23-18-17-19-24-28/h17-19,23-24H,2-16,20-22,25-27H2,1H3
InChIKey DVLVBBBQVOVUQF-UHFFFAOYSA-N
Mol Weight 430.7 g/mol
Molecular Formula C29H50O2
Exact Mass 430.381081 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4QONKJSkYgw
Name 5-Phenylvaleric acid, octadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 430.381080848 u
Formula C29H50O2
InChI InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27-31-29(30)26-21-20-25-28-23-18-17-19-24-28/h17-19,23-24H,2-16,20-22,25-27H2,1H3
InChIKey DVLVBBBQVOVUQF-UHFFFAOYSA-N
Molecular Weight 430.717 g/mol
SMILES C(CCC(OCCCCCCCCCCCCCCCCCC)=O)CC=1C=CC=CC1