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Sebacic acid, isohexyl 4-isopropoxyphenyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, isohexyl 4-isopropoxyphenyl ester
SpectraBase Compound ID 1PhPws1SE9i
InChI InChI=1S/C25H40O5/c1-20(2)12-11-19-28-24(26)13-9-7-5-6-8-10-14-25(27)30-23-17-15-22(16-18-23)29-21(3)4/h15-18,20-21H,5-14,19H2,1-4H3
InChIKey DWAMIJYOOCLZRG-UHFFFAOYSA-N
Mol Weight 420.6 g/mol
Molecular Formula C25H40O5
Exact Mass 420.287574 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GKH5DdKipn8
Name Sebacic acid, isohexyl 4-isopropoxyphenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 420.287574383 u
Formula C25H40O5
InChI InChI=1S/C25H40O5/c1-20(2)12-11-19-28-24(26)13-9-7-5-6-8-10-14-25(27)30-23-17-15-22(16-18-23)29-21(3)4/h15-18,20-21H,5-14,19H2,1-4H3
InChIKey DWAMIJYOOCLZRG-UHFFFAOYSA-N
Molecular Weight 420.590 g/mol
SMILES C(CCCCCCCC(OC1=CC=C(OC(C)C)C=C1)=O)C(OCCCC(C)C)=O