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3-Methylbenzoic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester

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3-Methylbenzoic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester
SpectraBase Compound ID 2Z31wwFgLHl
InChI InChI=1S/C12H9F7O2/c1-7-3-2-4-8(5-7)9(20)21-6-10(13,14)11(15,16)12(17,18)19/h2-5H,6H2,1H3
InChIKey KZKWIQNDQFVPKJ-UHFFFAOYSA-N
Mol Weight 318.19 g/mol
Molecular Formula C12H9F7O2
Exact Mass 318.049077 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5TERsioW2m1
Name 3-Methylbenzoic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 318.049076669 u
Formula C12H9F7O2
InChI InChI=1S/C12H9F7O2/c1-7-3-2-4-8(5-7)9(20)21-6-10(13,14)11(15,16)12(17,18)19/h2-5H,6H2,1H3
InChIKey KZKWIQNDQFVPKJ-UHFFFAOYSA-N
Molecular Weight 318.191 g/mol
SMILES C1(=CC(=CC=C1)C)C(OCC(C(C(F)(F)F)(F)F)(F)F)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.89257