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Phthalic acid, 7-methyloct-3-yn-5-yl pentyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 7-methyloct-3-yn-5-yl pentyl ester
SpectraBase Compound ID 3VX3ZLHbGdk
InChI InChI=1S/C22H30O4/c1-5-7-11-15-25-21(23)19-13-9-10-14-20(19)22(24)26-18(12-8-6-2)16-17(3)4/h9-10,13-14,17-18H,5-7,11,15-16H2,1-4H3
InChIKey BEYBTEITSGKAIA-UHFFFAOYSA-N
Mol Weight 358.48 g/mol
Molecular Formula C22H30O4
Exact Mass 358.214409 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Em58554Sgsk
Name Phthalic acid, 7-methyloct-3-yn-5-yl pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 358.214409442 u
Formula C22H30O4
InChI InChI=1S/C22H30O4/c1-5-7-11-15-25-21(23)19-13-9-10-14-20(19)22(24)26-18(12-8-6-2)16-17(3)4/h9-10,13-14,17-18H,5-7,11,15-16H2,1-4H3
InChIKey BEYBTEITSGKAIA-UHFFFAOYSA-N
Molecular Weight 358.478 g/mol
SMILES C1(=C(C=CC=C1)C(OCCCCC)=O)C(OC(CC(C)C)C#CCC)=O