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4-Carbamoyl-5-methylhexanoic acid, methyl ester

View entire compound with spectra: 1 FTIR, and 2 MS (GC)

4-Carbamoyl-5-methylhexanoic acid, methyl ester
SpectraBase Compound ID IVYvWnNxNPf
InChI InChI=1S/C9H17NO3/c1-6(2)7(9(10)12)4-5-8(11)13-3/h6-7H,4-5H2,1-3H3,(H2,10,12)
InChIKey DYOAYKGSXWZNBH-UHFFFAOYSA-N
Mol Weight 187.24 g/mol
Molecular Formula C9H17NO3
Exact Mass 187.120843 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Htw7HlPIOIZ
Name 4-Carbamoyl-5-methylhexanoic acid, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 187.120843408 u
Formula C9H17NO3
InChI InChI=1S/C9H17NO3/c1-6(2)7(9(10)12)4-5-8(11)13-3/h6-7H,4-5H2,1-3H3,(H2,10,12)
InChIKey DYOAYKGSXWZNBH-UHFFFAOYSA-N
Molecular Weight 187.239 g/mol
SMILES C(=O)(OC)CCC(C(=O)N)C(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.874501