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Sebacic acid, isohexyl 3-propylphenyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, isohexyl 3-propylphenyl ester
SpectraBase Compound ID 8yV4Qf0vCDL
InChI InChI=1S/C25H40O4/c1-4-14-22-16-11-12-17-23(22)29-25(27)19-10-8-6-5-7-9-18-24(26)28-20-13-15-21(2)3/h11-12,16-17,21H,4-10,13-15,18-20H2,1-3H3
InChIKey SQVQHWRKLXBGDR-UHFFFAOYSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GW54IVrUeW7
Name Sebacic acid, isohexyl 3-propylphenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-4-14-22-16-11-12-17-23(22)29-25(27)19-10-8-6-5-7-9-18-24(26)28-20-13-15-21(2)3/h11-12,16-17,21H,4-10,13-15,18-20H2,1-3H3
InChIKey SQVQHWRKLXBGDR-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C(CCCCCCCCC(OCCCC(C)C)=O)(OC=1C(CCC)=CC=CC1)=O