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

View entire compound with spectra: 1 NMR

Phthalic acid, decyl 7-methyloct-3-yn-5-yl ester
SpectraBase Compound ID 7IvlooKTe6n
InChI InChI=1S/C27H40O4/c1-5-7-9-10-11-12-13-16-20-30-26(28)24-18-14-15-19-25(24)27(29)31-23(17-8-6-2)21-22(3)4/h14-15,18-19,22-23H,5-7,9-13,16,20-21H2,1-4H3
InChIKey CSVIKAOUCBMYEQ-UHFFFAOYSA-N
Mol Weight 428.6 g/mol
Molecular Formula C27H40O4
Exact Mass 428.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DCypqZfojvN
Name Phthalic acid, decyl 7-methyloct-3-yn-5-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 428.292659764 u
Formula C27H40O4
InChI InChI=1S/C27H40O4/c1-5-7-9-10-11-12-13-16-20-30-26(28)24-18-14-15-19-25(24)27(29)31-23(17-8-6-2)21-22(3)4/h14-15,18-19,22-23H,5-7,9-13,16,20-21H2,1-4H3
InChIKey CSVIKAOUCBMYEQ-UHFFFAOYSA-N
Molecular Weight 428.613 g/mol
SMILES C(OC(CC(C)C)C#CCC)(=O)C1=C(C=CC=C1)C(OCCCCCCCCCC)=O