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Isophthalic acid, isohexyl undec-2-en-1-yl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, isohexyl undec-2-en-1-yl ester
SpectraBase Compound ID H8gN8fDLk2R
InChI InChI=1S/C25H38O4/c1-4-5-6-7-8-9-10-11-12-18-28-24(26)22-16-13-17-23(20-22)25(27)29-19-14-15-21(2)3/h11-13,16-17,20-21H,4-10,14-15,18-19H2,1-3H3/b12-11+
InChIKey MRKHPAKVJPSULG-VAWYXSNFSA-N
Mol Weight 402.6 g/mol
Molecular Formula C25H38O4
Exact Mass 402.27701 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2dsTiU4i9vM
Name Isophthalic acid, isohexyl undec-2-en-1-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 402.277009700 u
Formula C25H38O4
InChI InChI=1S/C25H38O4/c1-4-5-6-7-8-9-10-11-12-18-28-24(26)22-16-13-17-23(20-22)25(27)29-19-14-15-21(2)3/h11-13,16-17,20-21H,4-10,14-15,18-19H2,1-3H3/b12-11+
InChIKey MRKHPAKVJPSULG-VAWYXSNFSA-N
Molecular Weight 402.575 g/mol
SMILES C1(=CC(=CC=C1)C(OCCCC(C)C)=O)C(OC\C=C\CCCCCCCC)=O