| SpectraBase Compound ID | HpdT2VEvHM9 |
|---|---|
| InChI | InChI=1S/C12H16O4/c1-12(7-13,8-14)9-16-11(15)10-5-3-2-4-6-10/h2-6,13-14H,7-9H2,1H3 |
| InChIKey | VSBHZCGIAPYHNH-UHFFFAOYSA-N |
| Mol Weight | 224.26 g/mol |
| Molecular Formula | C12H16O4 |
| Exact Mass | 224.104859 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BQ7IK9mWYie |
|---|---|
| Name | 1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-, monobenzoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 224.104858991 u |
| Formula | C12H16O4 |
| InChI | InChI=1S/C12H16O4/c1-12(7-13,8-14)9-16-11(15)10-5-3-2-4-6-10/h2-6,13-14H,7-9H2,1H3 |
| InChIKey | VSBHZCGIAPYHNH-UHFFFAOYSA-N |
| Molecular Weight | 224.256 g/mol |
| SMILES | C1=CC(C(OCC(CO)(CO)C)=O)=CC=C1 |