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

View entire compound with spectra: 1 NMR

Phthalic acid, 7-methyloct-3-yn-5-yl octyl ester
SpectraBase Compound ID FVeyPxVmTYB
InChI InChI=1S/C25H36O4/c1-5-7-9-10-11-14-18-28-24(26)22-16-12-13-17-23(22)25(27)29-21(15-8-6-2)19-20(3)4/h12-13,16-17,20-21H,5-7,9-11,14,18-19H2,1-4H3
InChIKey ZGGOWQUWPHYDBB-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 3dITsdLqCxn
Name Phthalic acid, 7-methyloct-3-yn-5-yl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 400.261359635 u
Formula C25H36O4
InChI InChI=1S/C25H36O4/c1-5-7-9-10-11-14-18-28-24(26)22-16-12-13-17-23(22)25(27)29-21(15-8-6-2)19-20(3)4/h12-13,16-17,20-21H,5-7,9-11,14,18-19H2,1-4H3
InChIKey ZGGOWQUWPHYDBB-UHFFFAOYSA-N
Molecular Weight 400.559 g/mol
SMILES C1(=C(C=CC=C1)C(OC(CC(C)C)C#CCC)=O)C(OCCCCCCCC)=O