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1-Phenanthreneacetic acid, tetradecahydro-4b,8,8,10a-tetramethyl-, methyl ester, (1.alpha.,4a.beta.,4b.alpha.,8a.beta.,10a.alpha.)-(.+-.)-

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

1-Phenanthreneacetic acid, tetradecahydro-4b,8,8,10a-tetramethyl-, methyl ester, (1.alpha.,4a.beta.,4b.alpha.,8a.beta.,10a.alpha.)-(.+-.)-
SpectraBase Compound ID Ae3q1kUJLI6
InChI InChI=1S/C21H36O2/c1-19(2)11-7-12-21(4)16(19)10-13-20(3)15(14-18(22)23-5)8-6-9-17(20)21/h15-17H,6-14H2,1-5H3/t15-,16-,17-,20-,21-/m0/s1
InChIKey KHOOCAHWXCXQJI-RNEDXHKXSA-N
Mol Weight 320.5 g/mol
Molecular Formula C21H36O2
Exact Mass 320.27153 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Ccz5eo67ihL
Name 1-Phenanthreneacetic acid, tetradecahydro-4B,8,8,10A-tetramethyl-, methyl ester, (1.alpha.,4A.beta.,4B.alpha.,8A.beta.,10A.alpha.)-(.+-.)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 320.271530397 u
Formula C21H36O2
InChI InChI=1S/C21H36O2/c1-19(2)11-7-12-21(4)16(19)10-13-20(3)15(14-18(22)23-5)8-6-9-17(20)21/h15-17H,6-14H2,1-5H3/t15-,16-,17-,20-,21-/m0/s1
InChIKey KHOOCAHWXCXQJI-RNEDXHKXSA-N
Molecular Weight 320.517 g/mol
SMILES [C@]12([C@@]3([C@@]([C@](CC(=O)OC)(CCC3)[H])(C)CC[C@]1(C(C)(C)CCC2)[H])[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.906337