![1,3-Pentanediol, 2,4-dimethyl-, 1-benzoate, [R-(R*,S*)]-](/api/spectrum/GGHf0ikWNBu/structure.png?h=300&w=458 "1,3-Pentanediol, 2,4-dimethyl-, 1-benzoate, [R-(R*,S*)]-")
| SpectraBase Compound ID | 1m91CNQyyTu |
|---|---|
| InChI | InChI=1S/C14H20O3/c1-10(2)13(15)11(3)9-17-14(16)12-7-5-4-6-8-12/h4-8,10-11,13,15H,9H2,1-3H3/t11-,13+/m0/s1 |
| InChIKey | MWZXDZRPELFKKU-WCQYABFASA-N |
| Mol Weight | 236.31 g/mol |
| Molecular Formula | C14H20O3 |
| Exact Mass | 236.141245 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GGHf0ikWNBu |
|---|---|
| Name | 1,3-Pentanediol, 2,4-dimethyl-, 1-benzoate, [R-(R*,S*)]- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 236.141244501 u |
| Formula | C14H20O3 |
| InChI | InChI=1S/C14H20O3/c1-10(2)13(15)11(3)9-17-14(16)12-7-5-4-6-8-12/h4-8,10-11,13,15H,9H2,1-3H3/t11-,13+/m0/s1 |
| InChIKey | MWZXDZRPELFKKU-WCQYABFASA-N |
| Molecular Weight | 236.311 g/mol |
| SMILES | C(OC[C@@]([C@@](C(C)C)(O)[H])(C)[H])(=O)C=1C=CC=CC1 |