| SpectraBase Compound ID | Bl8eBc2Zy6Q |
|---|---|
| InChI | InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3/t36?,37?,38?,39-,43+,44-,45+,46+/m0/s1 |
| InChIKey | VFSRKCNYYCXRGI-QWZIDGQXSA-N |
| Mol Weight | 665.1 g/mol |
| Molecular Formula | C46H80O2 |
| Exact Mass | 664.615832 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HBvUf3d4Cp5 |
|---|---|
| Name | beta-Amyril-palmitate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 664.615831814 u |
| Formula | C46H80O2 |
| InChI | InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3/t36?,37?,38?,39-,43+,44-,45+,46+/m0/s1 |
| InChIKey | VFSRKCNYYCXRGI-QWZIDGQXSA-N |
| SMILES | [C@@]1(OC(=O)CCCCCCCCCCCCCCC)(CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@]1(CC[C@@]1(C2CC(CC1)(C)C)C)C)C)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.814092 |