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Isophthalic acid, butyl 2-methyloct-5-yn-4-yl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, butyl 2-methyloct-5-yn-4-yl ester
SpectraBase Compound ID Kr5Rgh90iWX
InChI InChI=1S/C21H28O4/c1-5-7-12-19(14-16(3)4)25-21(23)18-11-9-10-17(15-18)20(22)24-13-8-6-2/h9-11,15-16,19H,5-6,8,13-14H2,1-4H3
InChIKey ZIVYAAJIMXNBNS-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 FbJyOcMB8iU
Name Isophthalic acid, butyl 2-methyloct-5-yn-4-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 344.198759378 u
Formula C21H28O4
InChI InChI=1S/C21H28O4/c1-5-7-12-19(14-16(3)4)25-21(23)18-11-9-10-17(15-18)20(22)24-13-8-6-2/h9-11,15-16,19H,5-6,8,13-14H2,1-4H3
InChIKey ZIVYAAJIMXNBNS-UHFFFAOYSA-N
Molecular Weight 344.451 g/mol
SMILES C(CC(OC(C1=CC(=CC=C1)C(OCCCC)=O)=O)C#CCC)(C)C