SpectraBase Compound ID | knlTElRo1u |
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InChI | InChI=1S/C20H31NO3/c1-3-5-7-8-16-24-19(22)14-15-21-20(23)18-12-10-17(11-13-18)9-6-4-2/h10-13H,3-9,14-16H2,1-2H3,(H,21,23) |
InChIKey | IKVIVCXRTAUNML-UHFFFAOYSA-N |
Mol Weight | 333.47 g/mol |
Molecular Formula | C20H31NO3 |
Exact Mass | 333.230394 g/mol |
SpectraBase Spectrum ID | 7xehzc6Dlwz |
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Name | .beta.-Alanine, N-(4-butylbenzoyl)-, hexyl ester |
Comments | Computed using HOSE algorithm |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 333.230393859 u |
Formula | C20H31NO3 |
InChI | InChI=1S/C20H31NO3/c1-3-5-7-8-16-24-19(22)14-15-21-20(23)18-12-10-17(11-13-18)9-6-4-2/h10-13H,3-9,14-16H2,1-2H3,(H,21,23) |
InChIKey | IKVIVCXRTAUNML-UHFFFAOYSA-N |
Molecular Weight | 333.472 g/mol |
SMILES | C1=CC(=CC=C1C(NCCC(OCCCCCC)=O)=O)CCCC |