| SpectraBase Compound ID | KRVI5psaANh |
|---|---|
| InChI | InChI=1S/C17H21NO5/c1-16-9-3-4-14(17(16,2)11-22-10-16)23-15(19)12-5-7-13(8-6-12)18(20)21/h5-8,14H,3-4,9-11H2,1-2H3 |
| InChIKey | CPSAQKBDDVEHBQ-UHFFFAOYSA-N |
| Mol Weight | 319.36 g/mol |
| Molecular Formula | C17H21NO5 |
| Exact Mass | 319.141973 g/mol |
Mass Spectrum (GC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 4jVwq2OktHb |
|---|---|
| Name | 4-Isobenzofuranol, octahydro-3a,7a-dimethyl-, 4-nitrobenzoate, (3a.alpha.,4.beta.,7a.alpha.)-(.+-.)- |
| CAS Registry Number | 54346-04-2 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C17H21NO5 |
| InChI | InChI=1S/C17H21NO5/c1-16-9-3-4-14(17(16,2)11-22-10-16)23-15(19)12-5-7-13(8-6-12)18(20)21/h5-8,14H,3-4,9-11H2,1-2H3 |
| InChIKey | CPSAQKBDDVEHBQ-UHFFFAOYSA-N |
| Molecular Weight | 319.357 g/mol |
| SMILES | CC12CCCC(C1(C)COC2)OC(c1ccc(cc1)N(=O)=O)=O |
| SPLASH | splash10-0zfr-9800000000-68e9cb56df8df0970ecd |
| Source of Spectrum | H-57-51-12 |
| Synonyms | 3a,7a-Dimethyloctahydro-2-benzofuran-4-yl 4-nitrobenzoate (3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl) 4-nitrobenzoate (3a,7a-dimethyl-1,3,4,5,6,7-hexahydroisobenzofuran-4-yl) 4-nitrobenzoate 4-Isobenzofuranol, octahydro-3a,7a-dimethyl-, 4-nitrobenzoate, (3a.alpha.,4.beta.,7a.alpha.)-(.+/-.)- 4-Nitrobenzoic acid (3a,7a-dimethyl-1,3,4,5,6,7-hexahydroisobenzofuran-4-yl) ester |
| Wiley ID | 1319321 |