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6-Benzo[b]pyrenecarboxylic acid hexyl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

6-Benzo[b]pyrenecarboxylic acid hexyl ester
SpectraBase Compound ID C6YXO63vEEk
InChI InChI=1S/C27H24O2/c1-2-3-4-7-17-29-27(28)26-21-12-6-5-11-20(21)22-15-13-18-9-8-10-19-14-16-23(26)25(22)24(18)19/h5-6,8-16H,2-4,7,17H2,1H3
InChIKey HRIMVYIJGNUWKA-UHFFFAOYSA-N
Mol Weight 380.49 g/mol
Molecular Formula C27H24O2
Exact Mass 380.17763 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID C2jsFEyE17E
Name 6-Benzo[B]pyrenecarboxylic acid hexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 380.177630011 u
Formula C27H24O2
InChI InChI=1S/C27H24O2/c1-2-3-4-7-17-29-27(28)26-21-12-6-5-11-20(21)22-15-13-18-9-8-10-19-14-16-23(26)25(22)24(18)19/h5-6,8-16H,2-4,7,17H2,1H3
InChIKey HRIMVYIJGNUWKA-UHFFFAOYSA-N
Molecular Weight 380.487 g/mol
SMILES C=12C(C(=C3C=CC4=CC=CC5=CC=C2C3=C45)C(=O)OCCCCCC)=CC=CC1