| SpectraBase Compound ID | 3euRyB3QJX1 |
|---|---|
| InChI | InChI=1S/C14H20O2/c1-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16-2/h8-11H,3-7H2,1-2H3 |
| InChIKey | RTTGTHPEVMEHEK-UHFFFAOYSA-N |
| Mol Weight | 220.31 g/mol |
| Molecular Formula | C14H20O2 |
| Exact Mass | 220.14633 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CFKchN8NtBJ |
|---|---|
| Name | Benzoic acid, 4-hexyl-, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 220.146329882 u |
| Formula | C14H20O2 |
| InChI | InChI=1S/C14H20O2/c1-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16-2/h8-11H,3-7H2,1-2H3 |
| InChIKey | RTTGTHPEVMEHEK-UHFFFAOYSA-N |
| Molecular Weight | 220.312 g/mol |
| SMILES | C1=CC(=CC=C1C(OC)=O)CCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.852712 |