| SpectraBase Spectrum ID |
14Qt457UxSV |
| Name |
cis-3-(Methoxycarbonyl)-2-methyl-4-propyl-4-heptanolide |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
242.151809184 u |
| Formula |
C13H22O4 |
| InChI |
InChI=1S/C13H22O4/c1-5-7-13(8-6-2)10(12(15)16-4)9(3)11(14)17-13/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1 |
| InChIKey |
FTXHGCMKNKSOKQ-NXEZZACHSA-N |
| Molecular Weight |
242.315 g/mol |
| SMILES |
[C@@]1(C(OC([C@@]1(C)[H])=O)(CCC)CCC)(C(=O)OC)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.989861 |
