| SpectraBase Compound ID | 9VbOZK8nbsm |
|---|---|
| InChI | InChI=1S/C14H18O2/c1-11(15)8-9-14(12(2)16)10-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3 |
| InChIKey | ROFAKYLJPRXMGL-UHFFFAOYSA-N |
| Mol Weight | 218.3 g/mol |
| Molecular Formula | C14H18O2 |
| Exact Mass | 218.13068 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | ILjqjGlHdau |
|---|---|
| Name | 3-Benzylheptane-2,6-dione |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 218.130679818 u |
| Formula | C14H18O2 |
| InChI | InChI=1S/C14H18O2/c1-11(15)8-9-14(12(2)16)10-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3 |
| InChIKey | ROFAKYLJPRXMGL-UHFFFAOYSA-N |
| Molecular Weight | 218.296 g/mol |
| SMILES | C(CC(C)=O)C(C(C)=O)CC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.946058 |