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Benzoic acid, 3,5-bis(1,1-dimethylethyl)-, methyl ester; methyl 3,5-di-tert-butylbenzoate

View entire compound with spectra: 1 NMR, 1 FTIR, 1 Raman, and 1 MS (GC)

Benzoic acid, 3,5-bis(1,1-dimethylethyl)-, methyl ester; methyl 3,5-di-tert-butylbenzoate
SpectraBase Compound ID K4zOvcCQLlZ
InChI InChI=1S/C16H24O2/c1-15(2,3)12-8-11(14(17)18-7)9-13(10-12)16(4,5)6/h8-10H,1-7H3
InChIKey ZEIOQJMJXFVPOG-UHFFFAOYSA-N
Mol Weight 248.37 g/mol
Molecular Formula C16H24O2
Exact Mass 248.17763 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID KnuFWCvkfSJ
Name Benzoic acid, 3,5-bis(1,1-dimethylethyl)-, methyl ester; methyl 3,5-di-tert-butylbenzoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 248.177630011 u
Formula C16H24O2
InChI InChI=1S/C16H24O2/c1-15(2,3)12-8-11(14(17)18-7)9-13(10-12)16(4,5)6/h8-10H,1-7H3
InChIKey ZEIOQJMJXFVPOG-UHFFFAOYSA-N
Molecular Weight 248.366 g/mol
SMILES C1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(OC)=O
Spectrum/Structure Validation Score (Raman) 0.72759