| SpectraBase Compound ID | KRHN1lEpJ24 |
|---|---|
| InChI | InChI=1S/C9H18O2/c1-5-7-8(10)11-9(3,4)6-2/h5-7H2,1-4H3 |
| InChIKey | VTZSXMMBJHMLEE-UHFFFAOYSA-N |
| Mol Weight | 158.24 g/mol |
| Molecular Formula | C9H18O2 |
| Exact Mass | 158.13068 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7Q4GZ9siNdQ |
|---|---|
| Name | Butyric acid, neopentyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 158.130679818 u |
| Formula | C9H18O2 |
| InChI | InChI=1S/C9H18O2/c1-5-7-8(10)11-9(3,4)6-2/h5-7H2,1-4H3 |
| InChIKey | VTZSXMMBJHMLEE-UHFFFAOYSA-N |
| Molecular Weight | 158.241 g/mol |
| SMILES | CCCC(OC(C)(C)CC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.983318 |