| SpectraBase Compound ID | 8eN5AFqszLS |
|---|---|
| InChI | InChI=1S/C22H29ClO3/c1-15(25)26-17-8-11-22(3)16(13-17)6-7-18-19(5-4-12-23)21(2,14-24)10-9-20(18)22/h6,14,17-20H,5,7-11,13H2,1-3H3/t17-,18-,19-,20-,21+,22-/m0/s1 |
| InChIKey | IGVARCAUFOFRCZ-LLTZGFESSA-N |
| Mol Weight | 376.92 g/mol |
| Molecular Formula | C22H29ClO3 |
| Exact Mass | 376.180522 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 88ifX1jKI5w |
|---|---|
| Name | 2-Acetoxy-7-formyl-4A,7-dimethyl-8-(3-chloroprop-2-yn-1-yl)decahydrophenanthrene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 376.180522491 u |
| Formula | C22H29ClO3 |
| InChI | InChI=1S/C22H29ClO3/c1-15(25)26-17-8-11-22(3)16(13-17)6-7-18-19(5-4-12-23)21(2,14-24)10-9-20(18)22/h6,14,17-20H,5,7-11,13H2,1-3H3/t17-,18-,19-,20-,21+,22-/m0/s1 |
| InChIKey | IGVARCAUFOFRCZ-LLTZGFESSA-N |
| Molecular Weight | 376.924 g/mol |
| SMILES | [C@]12(C(=CC[C@@]3([C@@]2(CC[C@@](C=O)(C)[C@]3(CC#CCl)[H])[H])[H])C[C@@](OC(=O)C)(CC1)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.857709 |