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7-Dehydrocholesteryl isocaproate

View entire compound with spectra: 1 NMR, and 1 FTIR

7-Dehydrocholesteryl isocaproate
SpectraBase Compound ID 8MSlnS0ARWJ
InChI InChI=1S/C33H54O2/c1-22(2)9-8-10-24(5)28-14-15-29-27-13-12-25-21-26(35-31(34)16-11-23(3)4)17-19-32(25,6)30(27)18-20-33(28,29)7/h12-13,22-24,26,28-30H,8-11,14-21H2,1-7H3
InChIKey LRENDVYPAHKEJJ-UHFFFAOYSA-N
Mol Weight 482.8 g/mol
Molecular Formula C33H54O2
Exact Mass 482.412381 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CiIlQX1pbOQ
Name 7-Dehydrocholesteryl isocaproate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 482.412380977 u
Formula C33H54O2
InChI InChI=1S/C33H54O2/c1-22(2)9-8-10-24(5)28-14-15-29-27-13-12-25-21-26(35-31(34)16-11-23(3)4)17-19-32(25,6)30(27)18-20-33(28,29)7/h12-13,22-24,26,28-30H,8-11,14-21H2,1-7H3
InChIKey LRENDVYPAHKEJJ-UHFFFAOYSA-N
Molecular Weight 482.793 g/mol
SMILES C1(CCC2(C(C1)=CC=C1C2CCC2(C1CCC2C(CCCC(C)C)C)C)C)OC(=O)CCC(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.935926