| SpectraBase Compound ID | IU3gAqO72od |
|---|---|
| InChI | InChI=1S/C18H27NO3/c1-3-4-5-6-7-13-22-17(20)11-12-19-18(21)16-10-8-9-15(2)14-16/h8-10,14H,3-7,11-13H2,1-2H3,(H,19,21) |
| InChIKey | XHGZIJDGLWATJK-UHFFFAOYSA-N |
| Mol Weight | 305.42 g/mol |
| Molecular Formula | C18H27NO3 |
| Exact Mass | 305.199094 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Jc2LR0n54hW |
|---|---|
| Name | .beta.-Alanine, N-(3-methylbenzoyl)-, heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 305.199093730 u |
| Formula | C18H27NO3 |
| InChI | InChI=1S/C18H27NO3/c1-3-4-5-6-7-13-22-17(20)11-12-19-18(21)16-10-8-9-15(2)14-16/h8-10,14H,3-7,11-13H2,1-2H3,(H,19,21) |
| InChIKey | XHGZIJDGLWATJK-UHFFFAOYSA-N |
| Molecular Weight | 305.418 g/mol |
| SMILES | C1=CC=C(C=C1C(NCCC(OCCCCCCC)=O)=O)C |