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Isophthalic acid, butyl 2-octyl ester

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Isophthalic acid, butyl 2-octyl ester
SpectraBase Compound ID 9mSMSod13Y2
InChI InChI=1S/C20H30O4/c1-4-6-8-9-11-16(3)24-20(22)18-13-10-12-17(15-18)19(21)23-14-7-5-2/h10,12-13,15-16H,4-9,11,14H2,1-3H3
InChIKey FONJXTSLQZEMHW-UHFFFAOYSA-N
Mol Weight 334.46 g/mol
Molecular Formula C20H30O4
Exact Mass 334.214409 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID B2BVDL3chbV
Name Isophthalic acid, butyl 2-octyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 334.214409442 u
Formula C20H30O4
InChI InChI=1S/C20H30O4/c1-4-6-8-9-11-16(3)24-20(22)18-13-10-12-17(15-18)19(21)23-14-7-5-2/h10,12-13,15-16H,4-9,11,14H2,1-3H3
InChIKey FONJXTSLQZEMHW-UHFFFAOYSA-N
Molecular Weight 334.456 g/mol
SMILES C1(=CC(=CC=C1)C(OCCCC)=O)C(OC(CCCCCC)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.968694