![1,4-Pentanediol, 3-methyl-1-phenyl-, [1S-(1R*,3R*,4S*)]-](/api/spectrum/IRNpSQjCo8t/structure.png?h=300&w=458 "1,4-Pentanediol, 3-methyl-1-phenyl-, [1S-(1R*,3R*,4S*)]-")
| SpectraBase Compound ID | 7S8fsSE5i12 |
|---|---|
| InChI | InChI=1S/C12H18O2/c1-9(10(2)13)8-12(14)11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3/t9-,10+,12-/m0/s1 |
| InChIKey | GQCHSLCNWVNREZ-UMNHJUIQSA-N |
| Mol Weight | 194.27 g/mol |
| Molecular Formula | C12H18O2 |
| Exact Mass | 194.13068 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IRNpSQjCo8t |
|---|---|
| Name | 1,4-Pentanediol, 3-methyl-1-phenyl-, [1S-(1R*,3R*,4S*)]- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 194.130679818 u |
| Formula | C12H18O2 |
| InChI | InChI=1S/C12H18O2/c1-9(10(2)13)8-12(14)11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3/t9-,10+,12-/m0/s1 |
| InChIKey | GQCHSLCNWVNREZ-UMNHJUIQSA-N |
| Molecular Weight | 194.274 g/mol |
| SMILES | C([C@@](C1=CC=CC=C1)(O)[H])[C@@]([C@](O)(C)[H])(C)[H] |