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2-(6,9-Dihydroxyundecyl)hexadecanoic acid

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

2-(6,9-Dihydroxyundecyl)hexadecanoic acid
SpectraBase Compound ID G9TalDV443d
InChI InChI=1S/C27H54O4/c1-3-5-6-7-8-9-10-11-12-13-14-16-19-24(27(30)31)20-17-15-18-21-26(29)23-22-25(28)4-2/h24-26,28-29H,3-23H2,1-2H3,(H,30,31)
InChIKey AMNFMQPLYBQVDU-UHFFFAOYSA-N
Mol Weight 442.7 g/mol
Molecular Formula C27H54O4
Exact Mass 442.40221 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3bTV5Pw18MQ
Name 2-(6,9-Dihydroxyundecyl)hexadecanoic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 442.402210215 u
Formula C27H54O4
InChI InChI=1S/C27H54O4/c1-3-5-6-7-8-9-10-11-12-13-14-16-19-24(27(30)31)20-17-15-18-21-26(29)23-22-25(28)4-2/h24-26,28-29H,3-23H2,1-2H3,(H,30,31)
InChIKey AMNFMQPLYBQVDU-UHFFFAOYSA-N
Molecular Weight 442.725 g/mol
SMILES C(=O)(C(CCCCCCCCCCCCCC)CCCCCC(CCC(O)CC)O)O