| SpectraBase Compound ID | 7pCXZrJxm1A |
|---|---|
| InChI | InChI=1S/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m0/s1 |
| InChIKey | DYWSVUBJGFTOQC-QMMMGPOBSA-N |
| Mol Weight | 158.24 g/mol |
| Molecular Formula | C9H18O2 |
| Exact Mass | 158.13068 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JPh0fQOud8C |
|---|---|
| Name | (2S)-2-Ethylheptanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 158.130679818 u |
| Formula | C9H18O2 |
| InChI | InChI=1S/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m0/s1 |
| InChIKey | DYWSVUBJGFTOQC-QMMMGPOBSA-N |
| Molecular Weight | 158.241 g/mol |
| SMILES | C(O)([C@@](CC)(CCCCC)[H])=O |