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Octanoic acid, 2-(1-adamantyl)ethyl ester

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

Octanoic acid, 2-(1-adamantyl)ethyl ester
SpectraBase Compound ID IrfyWFuVYO0
InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-19(21)22-9-8-20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18H,2-15H2,1H3/t16-,17+,18-,20+
InChIKey IKMJCZBRGYPZFH-LAGDQHSMSA-N
Mol Weight 306.5 g/mol
Molecular Formula C20H34O2
Exact Mass 306.25588 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 694rlFULoZK
Name Octanoic acid, 2-(1-adamantyl)ethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 306.255880333 u
Formula C20H34O2
InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-19(21)22-9-8-20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18H,2-15H2,1H3/t16-,17+,18-,20+
InChIKey IKMJCZBRGYPZFH-LAGDQHSMSA-N
SMILES [C@]12(CC3(C[C@](C2)(C[C@](C1)(C3)[H])[H])CCOC(=O)CCCCCCC)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.892748