For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

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

View entire compound with spectra: 1 NMR

Sebacic acid, (1,3-benzodioxol-5-yl)methyl butyl ester
SpectraBase Compound ID 4uGAT4oGJll
InChI InChI=1S/C22H32O6/c1-2-3-14-25-21(23)10-8-6-4-5-7-9-11-22(24)26-16-18-12-13-19-20(15-18)28-17-27-19/h12-13,15H,2-11,14,16-17H2,1H3
InChIKey MLBIREAQRPGEHI-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

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 11wIdwJaMwe
Name Sebacic acid, (1,3-benzodioxol-5-yl)methyl butyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 392.219888744 u
Formula C22H32O6
InChI InChI=1S/C22H32O6/c1-2-3-14-25-21(23)10-8-6-4-5-7-9-11-22(24)26-16-18-12-13-19-20(15-18)28-17-27-19/h12-13,15H,2-11,14,16-17H2,1H3
InChIKey MLBIREAQRPGEHI-UHFFFAOYSA-N
Molecular Weight 392.492 g/mol
SMILES C(CCCCCCC(OCCCC)=O)CC(OCC=1C=C2OCOC2=CC1)=O