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Tricyclo[8.2.2.2(4,7)]hexadeca-4,6,10,12,13,15-hexaene-5,6,11,12-tetracarboxylic acid, 5,6-bis(1,1-dimethylethyl)11,12-dimethyl ester

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Tricyclo[8.2.2.2(4,7)]hexadeca-4,6,10,12,13,15-hexaene-5,6,11,12-tetracarboxylic acid, 5,6-bis(1,1-dimethylethyl)11,12-dimethyl ester
SpectraBase Compound ID Jv7pbuZWKSc
InChI InChI=1S/C30H36O8/c1-29(2,3)37-27(33)23-19-13-11-17-9-10-18(22(26(32)36-8)21(17)25(31)35-7)12-14-20(16-15-19)24(23)28(34)38-30(4,5)6/h9-10,15-16H,11-14H2,1-8H3
InChIKey HFEGDAKATHYLJV-UHFFFAOYSA-N
Mol Weight 524.6 g/mol
Molecular Formula C30H36O8
Exact Mass 524.241018 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID D2S4Bq0zFie
Name Tricyclo[8.2.2.2(4,7)]hexadeca-4,6,10,12,13,15-hexaene-5,6,11,12-tetracarboxylic acid, 5,6-bis(1,1-dimethylethyl)11,12-dimethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 524.241018111 u
Formula C30H36O8
InChI InChI=1S/C30H36O8/c1-29(2,3)37-27(33)23-19-13-11-17-9-10-18(22(26(32)36-8)21(17)25(31)35-7)12-14-20(16-15-19)24(23)28(34)38-30(4,5)6/h9-10,15-16H,11-14H2,1-8H3
InChIKey HFEGDAKATHYLJV-UHFFFAOYSA-N
Molecular Weight 524.610 g/mol
SMILES C(C=1C(C(OC(C)(C)C)=O)=C2CCC3=C(C(=C(CCC1C=C2)C=C3)C(=O)OC)C(=O)OC)(OC(C)(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.893773