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Sebacic acid, (1,3-benzodioxol-5-yl)methyl isobutyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Sebacic acid, (1,3-benzodioxol-5-yl)methyl isobutyl ester
SpectraBase Compound ID FE1F69vSC2B
InChI InChI=1S/C22H32O6/c1-17(2)14-25-21(23)9-7-5-3-4-6-8-10-22(24)26-15-18-11-12-19-20(13-18)28-16-27-19/h11-13,17H,3-10,14-16H2,1-2H3
InChIKey JIBUTEMOLZBQPK-UHFFFAOYSA-N
Mol Weight 392.5 g/mol
Molecular Formula C22H32O6
Exact Mass 392.219889 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8Gj3fQkKxw1
Name Sebacic acid, (1,3-benzodioxol-5-yl)methyl isobutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 392.219888744 u
Formula C22H32O6
InChI InChI=1S/C22H32O6/c1-17(2)14-25-21(23)9-7-5-3-4-6-8-10-22(24)26-15-18-11-12-19-20(13-18)28-16-27-19/h11-13,17H,3-10,14-16H2,1-2H3
InChIKey JIBUTEMOLZBQPK-UHFFFAOYSA-N
Molecular Weight 392.492 g/mol
SMILES C(CCCCCCC(OCC(C)C)=O)CC(OCC=1C=C2OCOC2=CC1)=O