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Phthalic acid, non-5-yn-3-yl undecyl ester

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

Phthalic acid, non-5-yn-3-yl undecyl ester
SpectraBase Compound ID 6zXQ2ZTe6vK
InChI InChI=1S/C28H42O4/c1-4-7-9-11-12-13-14-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24(6-3)20-16-10-8-5-2/h17-18,21-22,24H,4-9,11-15,19-20,23H2,1-3H3
InChIKey TVEXYOZWFDLOCS-UHFFFAOYSA-N
Mol Weight 442.6 g/mol
Molecular Formula C28H42O4
Exact Mass 442.30831 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DY3OFX2Xu7X
Name Phthalic acid, non-5-yn-3-yl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 442.308309828 u
Formula C28H42O4
InChI InChI=1S/C28H42O4/c1-4-7-9-11-12-13-14-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24(6-3)20-16-10-8-5-2/h17-18,21-22,24H,4-9,11-15,19-20,23H2,1-3H3
InChIKey TVEXYOZWFDLOCS-UHFFFAOYSA-N
Molecular Weight 442.640 g/mol
SMILES C(C1=C(C=CC=C1)C(=O)OCCCCCCCCCCC)(OC(CC)CC#CCCC)=O