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Heptanoic acid ethyl ester

View entire compound with spectra: 7 NMR, 15 FTIR, 2 Raman, 23 MS (GC), and 2 Near IR

Heptanoic acid ethyl ester
SpectraBase Compound ID bHtmpk0nHq
InChI InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3
InChIKey TVQGDYNRXLTQAP-UHFFFAOYSA-N
Mol Weight 158.24 g/mol
Molecular Formula C9H18O2
Exact Mass 158.13068 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID z3XyUInZvs
Name Ethyl heptanoate
Acquisition Mode SIMULTANEOUS
CAS Registry Number 106-30-9
Comments Saturated ethyl heptanoate - Sigma-Aldrich Solvent CDCl3, temperature 298 K
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C9 H18 O2
IUPAC Name ethyl heptanoate; enanthic acid ethyl ester; heptanoic acid ethyl ester
InChI InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3
InChIKey TVQGDYNRXLTQAP-UHFFFAOYSA-N
PubChem Compound ID 7797
SMILES CCCCCCC(=O)OCC
Source File Reference bmse000550