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Methyl 1-iodomethyl-2-oxocyclotetradecanoate

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Methyl 1-iodomethyl-2-oxocyclotetradecanoate
SpectraBase Compound ID A0kSaxZXS28
InChI InChI=1S/C17H29IO3/c1-21-16(20)17(14-18)13-11-9-7-5-3-2-4-6-8-10-12-15(17)19/h2-14H2,1H3
InChIKey QCQLRHHFNHPBAD-UHFFFAOYSA-N
Mol Weight 408.32 g/mol
Molecular Formula C17H29IO3
Exact Mass 408.11614 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 643a4I20m0S
Name Methyl 1-iodomethyl-2-oxocyclotetradecanoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 408.116139791 u
Formula C17H29IO3
InChI InChI=1S/C17H29IO3/c1-21-16(20)17(14-18)13-11-9-7-5-3-2-4-6-8-10-12-15(17)19/h2-14H2,1H3
InChIKey QCQLRHHFNHPBAD-UHFFFAOYSA-N
Molecular Weight 408.320 g/mol
SMILES C1(C(=O)OC)(C(=O)CCCCCCCCCCCC1)CI
Spectrum/Structure Validation Score (Vapor Phase IR) 0.825093