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2,2,4-Trimethyl-1,3-pentanediol monoadipate

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

2,2,4-Trimethyl-1,3-pentanediol monoadipate
SpectraBase Compound ID HefeLmtU8n0
InChI InChI=1S/C14H26O5/c1-10(2)13(18)14(3,4)9-19-12(17)8-6-5-7-11(15)16/h10,13,18H,5-9H2,1-4H3,(H,15,16)
InChIKey GXIHNTARWRUAEG-UHFFFAOYSA-N
Mol Weight 274.36 g/mol
Molecular Formula C14H26O5
Exact Mass 274.178024 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID EedSs48VZns
Name 2,2,4-Trimethyl-1,3-pentanediol monoadipate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 274.178023932 u
Formula C14H26O5
InChI InChI=1S/C14H26O5/c1-10(2)13(18)14(3,4)9-19-12(17)8-6-5-7-11(15)16/h10,13,18H,5-9H2,1-4H3,(H,15,16)
InChIKey GXIHNTARWRUAEG-UHFFFAOYSA-N
Molecular Weight 274.357 g/mol
SMILES C(OC(CCCCC(=O)O)=O)C(C(C(C)C)O)(C)C
Spectrum/Structure Validation Score (Raman) 0.794954