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Phenylphosphonic acid, 2,4,4-trimethylpentyl tridecyl ester

View entire compound with spectra: 1 NMR

Phenylphosphonic acid, 2,4,4-trimethylpentyl tridecyl ester
SpectraBase Compound ID 9sdf8yN7vXo
InChI InChI=1S/C27H49O3P/c1-6-7-8-9-10-11-12-13-14-15-19-22-29-31(28,26-20-17-16-18-21-26)30-24-25(2)23-27(3,4)5/h16-18,20-21,25H,6-15,19,22-24H2,1-5H3
InChIKey NJKMHSTZGCLTIH-UHFFFAOYSA-N
Mol Weight 452.7 g/mol
Molecular Formula C27H49O3P
Exact Mass 452.341932 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7i3tYwDapUz
Name Phenylphosphonic acid, 2,4,4-trimethylpentyl tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 452.341932433 u
Formula C27H49O3P
InChI InChI=1S/C27H49O3P/c1-6-7-8-9-10-11-12-13-14-15-19-22-29-31(28,26-20-17-16-18-21-26)30-24-25(2)23-27(3,4)5/h16-18,20-21,25H,6-15,19,22-24H2,1-5H3
InChIKey NJKMHSTZGCLTIH-UHFFFAOYSA-N
Molecular Weight 452.660 g/mol
SMILES C1(=CC=CC=C1)P(OCCCCCCCCCCCCC)(OCC(CC(C)(C)C)C)=O