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Pentanoic acid, 4-methyl-, 3,7-dimethyl-6-octenyl ester

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

Pentanoic acid, 4-methyl-, 3,7-dimethyl-6-octenyl ester
SpectraBase Compound ID 94ZwozyZ1qI
InChI InChI=1S/C16H30O2/c1-13(2)7-6-8-15(5)11-12-18-16(17)10-9-14(3)4/h7,14-15H,6,8-12H2,1-5H3
InChIKey GABKAFYIQCMTDH-UHFFFAOYSA-N
Mol Weight 254.41 g/mol
Molecular Formula C16H30O2
Exact Mass 254.22458 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Inqo0RaOkMJ
Name Pentanoic acid, 4-methyl-, 3,7-dimethyl-6-octenyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 254.224580204 u
Formula C16H30O2
InChI InChI=1S/C16H30O2/c1-13(2)7-6-8-15(5)11-12-18-16(17)10-9-14(3)4/h7,14-15H,6,8-12H2,1-5H3
InChIKey GABKAFYIQCMTDH-UHFFFAOYSA-N
Molecular Weight 254.414 g/mol
SMILES C(CCC(C)C)(=O)OCCC(CCC=C(C)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.935562