| SpectraBase Spectrum ID |
2DX95LyoF3N |
| Name |
1,4-Butanediol, 1-(1,3-benzodioxol-5-yl)-2-(hydroxymethyl)-, (R*,S*)-(.+-.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
240.099773610 u |
| Formula |
C12H16O5 |
| InChI |
InChI=1S/C12H16O5/c13-4-3-9(6-14)12(15)8-1-2-10-11(5-8)17-7-16-10/h1-2,5,9,12-15H,3-4,6-7H2/t9-,12-/m0/s1 |
| InChIKey |
COHJPGMWYAOKAX-CABZTGNLSA-N |
| Molecular Weight |
240.255 g/mol |
| SMILES |
C=1(C=C2OCOC2=CC1)[C@@]([C@](CO)(CCO)[H])(O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.983914 |
