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3,11-Dioctyloxybenzo[c]benzo[a]phenanthrene
SpectraBase Compound ID 6AvVj2dlFcv
InChI InChI=1S/C38H46O2/c1-3-5-7-9-11-15-26-39-29-22-23-35-36(28-29)31-19-14-13-18-30(31)34-25-24-32-33(38(34)35)20-17-21-37(32)40-27-16-12-10-8-6-4-2/h13-14,17-25,28H,3-12,15-16,26-27H2,1-2H3
InChIKey KMSAKSHABVZUQH-UHFFFAOYSA-N
Mol Weight 534.8 g/mol
Molecular Formula C38H46O2
Exact Mass 534.349781 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID FOI9UW3PMW3
Name 3,11-Dioctyloxybenzo[c]benzo[a]phenanthrene
CAS Registry Number 114468-43-8
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C38H46O2
InChI InChI=1S/C38H46O2/c1-3-5-7-9-11-15-26-39-29-22-23-35-36(28-29)31-19-14-13-18-30(31)34-25-24-32-33(38(34)35)20-17-21-37(32)40-27-16-12-10-8-6-4-2/h13-14,17-25,28H,3-12,15-16,26-27H2,1-2H3
InChIKey KMSAKSHABVZUQH-UHFFFAOYSA-N
Molecular Weight 534.784 g/mol
SMILES c12c3c(cc(cc3)OCCCCCCCC)c3c(c1ccc1c2cccc1OCCCCCCCC)cccc3
SPLASH splash10-0006-9000000000-529e18d7c885441d9789
Source of Spectrum K-121-1614-7
Synonyms 3,11-Bis(octyloxy)benzo[g]chrysene
Wiley ID 1403908