| SpectraBase Spectrum ID |
DOI9Z3RBtUc |
| Name |
1,3-Dimethylpentalongin |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
240.078644243 u |
| Formula |
C15H12O3 |
| InChI |
InChI=1S/C15H12O3/c1-8-7-12-13(9(2)18-8)15(17)11-6-4-3-5-10(11)14(12)16/h3-7,9H,1-2H3/t9-/m1/s1 |
| InChIKey |
FJVLRRSQCUZZHO-SECBINFHSA-N |
| Molecular Weight |
240.258 g/mol |
| SMILES |
[C@]1(OC(=CC2=C1C(C1=CC=CC=C1C2=O)=O)C)(C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.932311 |
