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Isophthalic acid, octadecyl neopentyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, octadecyl neopentyl ester
SpectraBase Compound ID HUYZrj10PAA
InChI InChI=1S/C31H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-34-29(32)27-22-21-23-28(25-27)30(33)35-26-31(2,3)4/h21-23,25H,5-20,24,26H2,1-4H3
InChIKey GVWPTIXNSPJKAF-UHFFFAOYSA-N
Mol Weight 488.8 g/mol
Molecular Formula C31H52O4
Exact Mass 488.38656 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 26I0wKTXo3J
Name Isophthalic acid, octadecyl neopentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 488.386560150 u
Formula C31H52O4
InChI InChI=1S/C31H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-34-29(32)27-22-21-23-28(25-27)30(33)35-26-31(2,3)4/h21-23,25H,5-20,24,26H2,1-4H3
InChIKey GVWPTIXNSPJKAF-UHFFFAOYSA-N
Molecular Weight 488.753 g/mol
SMILES C(C1=CC=CC(C(OCC(C)(C)C)=O)=C1)(OCCCCCCCCCCCCCCCCCC)=O