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Phthalic acid, heptyl tridec-2-yn-1-yl ester

View entire compound with spectra: 1 NMR

Phthalic acid, heptyl tridec-2-yn-1-yl ester
SpectraBase Compound ID A5xuRPK0grD
InChI InChI=1S/C28H42O4/c1-3-5-7-9-10-11-12-13-14-16-20-24-32-28(30)26-22-18-17-21-25(26)27(29)31-23-19-15-8-6-4-2/h17-18,21-22H,3-15,19,23-24H2,1-2H3
InChIKey IIAHWPBEYQIBEQ-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 G4FrO1YePmy
Name Phthalic acid, heptyl tridec-2-yn-1-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 442.308309828 u
Formula C28H42O4
InChI InChI=1S/C28H42O4/c1-3-5-7-9-10-11-12-13-14-16-20-24-32-28(30)26-22-18-17-21-25(26)27(29)31-23-19-15-8-6-4-2/h17-18,21-22H,3-15,19,23-24H2,1-2H3
InChIKey IIAHWPBEYQIBEQ-UHFFFAOYSA-N
Molecular Weight 442.640 g/mol
SMILES CCCCCCCOC(C1=C(C=CC=C1)C(OCC#CCCCCCCCCCC)=O)=O