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

View entire compound with spectra: 1 NMR

Phthalic acid, butyl tridec-2-yn-1-yl ester
SpectraBase Compound ID 3gGkImMSTSe
InChI InChI=1S/C25H36O4/c1-3-5-7-8-9-10-11-12-13-14-17-21-29-25(27)23-19-16-15-18-22(23)24(26)28-20-6-4-2/h15-16,18-19H,3-13,20-21H2,1-2H3
InChIKey YCXURVURRWDEFH-UHFFFAOYSA-N
Mol Weight 400.6 g/mol
Molecular Formula C25H36O4
Exact Mass 400.26136 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JBfq0wloWym
Name Phthalic acid, butyl tridec-2-yn-1-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 400.261359635 u
Formula C25H36O4
InChI InChI=1S/C25H36O4/c1-3-5-7-8-9-10-11-12-13-14-17-21-29-25(27)23-19-16-15-18-22(23)24(26)28-20-6-4-2/h15-16,18-19H,3-13,20-21H2,1-2H3
InChIKey YCXURVURRWDEFH-UHFFFAOYSA-N
Molecular Weight 400.559 g/mol
SMILES C1(=C(C=CC=C1)C(OCCCC)=O)C(OCC#CCCCCCCCCCC)=O