| SpectraBase Compound ID | Dnsdmj8T5Y6 |
|---|---|
| InChI | InChI=1S/C9H18O2/c1-4-5-6-9(2,3)7-8(10)11/h4-7H2,1-3H3,(H,10,11) |
| InChIKey | KLRHFTOZNSFIHY-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 | GrFq4EgXNbH |
|---|---|
| Name | 3,3-Dimethylheptanoic acid |
| 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/c1-4-5-6-9(2,3)7-8(10)11/h4-7H2,1-3H3,(H,10,11) |
| InChIKey | KLRHFTOZNSFIHY-UHFFFAOYSA-N |
| Molecular Weight | 158.241 g/mol |
| SMILES | CCCCC(CC(O)=O)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.989254 |