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

View entire compound with spectra: 1 NMR

Phthalic acid, butyl 7-methyloct-3-yn-5-yl ester
SpectraBase Compound ID FlnnBvjRJo4
InChI InChI=1S/C21H28O4/c1-5-7-11-17(15-16(3)4)25-21(23)19-13-10-9-12-18(19)20(22)24-14-8-6-2/h9-10,12-13,16-17H,5-6,8,14-15H2,1-4H3
InChIKey DJRJPUTUEXKCDL-UHFFFAOYSA-N
Mol Weight 344.45 g/mol
Molecular Formula C21H28O4
Exact Mass 344.198759 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1fqWjeHkGnk
Name Phthalic acid, butyl 7-methyloct-3-yn-5-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 344.198759378 u
Formula C21H28O4
InChI InChI=1S/C21H28O4/c1-5-7-11-17(15-16(3)4)25-21(23)19-13-10-9-12-18(19)20(22)24-14-8-6-2/h9-10,12-13,16-17H,5-6,8,14-15H2,1-4H3
InChIKey DJRJPUTUEXKCDL-UHFFFAOYSA-N
Molecular Weight 344.451 g/mol
SMILES C1(=C(C=CC=C1)C(OC(CC(C)C)C#CCC)=O)C(OCCCC)=O