| SpectraBase Compound ID | CLbtZSjll35 |
|---|---|
| InChI | InChI=1S/C8H17NO3/c1-4-7(9(11)12)5-8(10)6(2)3/h6-8,10H,4-5H2,1-3H3 |
| InChIKey | UTRUJYJHKKIORJ-UHFFFAOYSA-N |
| Mol Weight | 175.23 g/mol |
| Molecular Formula | C8H17NO3 |
| Exact Mass | 175.120843 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AzCojKy2rzc |
|---|---|
| Name | 3-Heptanol, 2-methyl-5-nitro-, (R*,R*)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 175.120843408 u |
| Formula | C8H17NO3 |
| InChI | InChI=1S/C8H17NO3/c1-4-7(9(11)12)5-8(10)6(2)3/h6-8,10H,4-5H2,1-3H3 |
| InChIKey | UTRUJYJHKKIORJ-UHFFFAOYSA-N |
| Molecular Weight | 175.228 g/mol |
| SMILES | C(N(=O)=O)(CC)CC(O)C(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.865072 |