| SpectraBase Compound ID | GkxNL1FcwiA |
|---|---|
| InChI | InChI=1S/C9H14O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h7-8H,1-6H2 |
| InChIKey | AYMWCZFEDLLHMI-UHFFFAOYSA-N |
| Mol Weight | 154.21 g/mol |
| Molecular Formula | C9H14O2 |
| Exact Mass | 154.09938 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 4F9sZ8GPk2O |
|---|---|
| Name | Octahydro-3H-isochromen-3-one (D1) |
| Alternate Name(s) | (2-Hydroxymethylcyclohexyl)acetic acid lactone (D1) 1,4,4a,5,6,7,8,8a-Octahydro-2-benzopyran-3-one (D1) 1,4,4a,5,6,7,8,8a-Octahydroisochromen-3-one (D1) 3H-2-Benzopyran-3-one, octahydro- (D1) |
| CAS Registry Number | 21962-62-9 |
| Comments | Note: The molecular formula of the structure shown is C9H14O2 - which differs from the formula reported for the mass spectrum (C9H13DO2) |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C9H13DO2 |
| InChI | InChI=1S/C9H14O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h7-8H,1-6H2 |
| InChIKey | AYMWCZFEDLLHMI-UHFFFAOYSA-N |
| Molecular Weight | 154.209 g/mol |
| SMILES | C12C(CCCC2)COC(C1)=O |
| SPLASH | splash10-00lr-9100000000-34964f24a44d1dbe2f4b |
| Wiley ID | 1489791 |