| SpectraBase Spectrum ID |
8v2IrWR0TDB |
| Name |
(3R,5as,9as)-3,6,6,9A-Tetramethyl-4,5,5A,7,8,9-hexahydro-3H-benzo[F]oxepin-2-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
224.177630011 u |
| Formula |
C14H24O2 |
| InChI |
InChI=1S/C14H24O2/c1-10-6-7-11-13(2,3)8-5-9-14(11,4)16-12(10)15/h10-11H,5-9H2,1-4H3/t10-,11+,14+/m1/s1 |
| InChIKey |
OELIEYLPUPSKMP-SUNKGSAMSA-N |
| Molecular Weight |
224.344 g/mol |
| SMILES |
[C@@]12(OC([C@@](CC[C@]2(C(C)(C)CCC1)[H])(C)[H])=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.980561 |
![(3R,5aS,9aS)-3,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[f]oxepin-2-one](/api/spectrum/8v2IrWR0TDB/structure.png?h=300&w=458 "(3R,5aS,9aS)-3,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[f]oxepin-2-one")
