| SpectraBase Compound ID | FtU2HkCucw3 |
|---|---|
| InChI | InChI=1S/C40H56O/c1-31(18-12-19-33(3)24-26-37-34(4)21-14-28-39(37,6)7)16-10-11-17-32(2)20-13-23-36(30-41)25-27-38-35(5)22-15-29-40(38,8)9/h10-13,16-20,23-27,41H,14-15,21-22,28-30H2,1-9H3/b11-10+,18-12+,20-13+,26-24+,27-25+,31-16+,32-17+,33-19+,36-23- |
| InChIKey | QXVGBUAIDWOFQX-BRGFQONPSA-N |
| Mol Weight | 552.9 g/mol |
| Molecular Formula | C40H56O |
| Exact Mass | 552.433116 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | EC7nRp31Ah0 |
|---|---|
| Name | .beta.,.beta.-Caroten-19-ol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 552.433116422 u |
| Formula | C40H56O |
| InChI | InChI=1S/C40H56O/c1-31(18-12-19-33(3)24-26-37-34(4)21-14-28-39(37,6)7)16-10-11-17-32(2)20-13-23-36(30-41)25-27-38-35(5)22-15-29-40(38,8)9/h10-13,16-20,23-27,41H,14-15,21-22,28-30H2,1-9H3/b11-10+,18-12+,20-13+,26-24+,27-25+,31-16+,32-17+,33-19+,36-23- |
| InChIKey | QXVGBUAIDWOFQX-BRGFQONPSA-N |
| Molecular Weight | 552.887 g/mol |
| SMILES | C1(\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C2=C(CCCC2(C)C)C)C)C)C)CO)=C(CCCC1(C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.957158 |