| SpectraBase Compound ID | AKGmyTrRInm |
|---|---|
| InChI | InChI=1S/C9H16O3/c1-7(9(11)12-3)5-4-6-8(2)10/h7H,4-6H2,1-3H3 |
| InChIKey | HFLTZADIZWIVCK-UHFFFAOYSA-N |
| Mol Weight | 172.22 g/mol |
| Molecular Formula | C9H16O3 |
| Exact Mass | 172.109944 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Byf68NVYSwP |
|---|---|
| Name | HEPTANOIC ACID, 2-METHYL-6-OXO-, METHYL ESTER |
| Copyright | Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved. |
| Formula | C9H16O3 |
| InChI | InChI=1S/C9H16O3/c1-7(9(11)12-3)5-4-6-8(2)10/h7H,4-6H2,1-3H3 |
| InChIKey | HFLTZADIZWIVCK-UHFFFAOYSA-N |
| Molecular Weight | 172.1095 |
| SMILES | CC(CCCC(C(OC)=O)C)=O |
| SPLASH | splash10-00ko-9300000000-d111ad446707210925c9 |
| Source of Spectrum | Chemical Concepts, A Wiley Division, Weinheim, Germany |