| SpectraBase Compound ID | 2c3elm1LG94 |
|---|---|
| InChI | InChI=1S/C8H14O/c1-5-6-7(9)8(2,3)4/h5-6H,1-4H3/b6-5+ |
| InChIKey | BSISGLSTYYYBJI-AATRIKPKSA-N |
| Mol Weight | 126.2 g/mol |
| Molecular Formula | C8H14O |
| Exact Mass | 126.104465 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | ECDXM3e92t9 |
|---|---|
| Name | 2,2-Dimethyl-4-hexen-3-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 126.104465070 u |
| Formula | C8H14O |
| InChI | InChI=1S/C8H14O/c1-5-6-7(9)8(2,3)4/h5-6H,1-4H3/b6-5+ |
| InChIKey | BSISGLSTYYYBJI-AATRIKPKSA-N |
| Molecular Weight | 126.199 g/mol |
| SMILES | C(=O)(C(C)(C)C)\C=C\C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.977435 |