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Hexanoic acid, 3,5,5-trimethyl-, cyclohexylmethyl ester

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Hexanoic acid, 3,5,5-trimethyl-, cyclohexylmethyl ester
SpectraBase Compound ID 3WxVioIMTBq
InChI InChI=1S/C16H30O2/c1-13(11-16(2,3)4)10-15(17)18-12-14-8-6-5-7-9-14/h13-14H,5-12H2,1-4H3
InChIKey ZYKBYSOILBDXIW-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 ALvfPTg61gy
Name Hexanoic acid, 3,5,5-trimethyl-, cyclohexylmethyl 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(11-16(2,3)4)10-15(17)18-12-14-8-6-5-7-9-14/h13-14H,5-12H2,1-4H3
InChIKey ZYKBYSOILBDXIW-UHFFFAOYSA-N
Molecular Weight 254.414 g/mol
SMILES C(CC(OCC1CCCCC1)=O)(CC(C)(C)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.982683