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Isophthalic acid, 3,7-dimethyloct-6-enyl dodecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 3,7-dimethyloct-6-enyl dodecyl ester
SpectraBase Compound ID KeHex4iySeB
InChI InChI=1S/C30H48O4/c1-5-6-7-8-9-10-11-12-13-14-22-33-29(31)27-19-16-20-28(24-27)30(32)34-23-21-26(4)18-15-17-25(2)3/h16-17,19-20,24,26H,5-15,18,21-23H2,1-4H3
InChIKey URQMDQUUCUCMST-UHFFFAOYSA-N
Mol Weight 472.7 g/mol
Molecular Formula C30H48O4
Exact Mass 472.35526 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JjEbhhA8fAW
Name Isophthalic acid, 3,7-dimethyloct-6-enyl dodecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 472.355260022 u
Formula C30H48O4
InChI InChI=1S/C30H48O4/c1-5-6-7-8-9-10-11-12-13-14-22-33-29(31)27-19-16-20-28(24-27)30(32)34-23-21-26(4)18-15-17-25(2)3/h16-17,19-20,24,26H,5-15,18,21-23H2,1-4H3
InChIKey URQMDQUUCUCMST-UHFFFAOYSA-N
Molecular Weight 472.710 g/mol
SMILES C1(=CC=CC(=C1)C(OCCC(CCC=C(C)C)C)=O)C(=O)OCCCCCCCCCCCC