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5-Methylisophthalic acid

View entire compound with spectra: 3 NMR, 2 FTIR, 1 Raman, and 1 MS (GC)

5-Methylisophthalic acid
SpectraBase Compound ID 9cCnMTz5kY0
InChI InChI=1S/C9H8O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey PMZBHPUNQNKBOA-UHFFFAOYSA-N
Mol Weight 180.16 g/mol
Molecular Formula C9H8O4
Exact Mass 180.042259 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1B2LQFzAtNf
Name 1,3-Benzenedicarboxylic acid, 5-methyl-
Alternate Name(s) 5-Methyl-1,3-benzenedicarboxylic acid 5-Methylbenzene-1,3-dicarboxylic acid 5-Methylisophthalic acid Isophthalic acid, 5-methyl- Uvitic acid EINECS 207-881-2
CAS Registry Number 499-49-0
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C9H8O4
InChI InChI=1S/C9H8O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey PMZBHPUNQNKBOA-UHFFFAOYSA-N
Molecular Weight 180.159 g/mol
SMILES OC(c1cc(C(=O)O)cc(c1)C)=O
SPLASH splash10-01qi-2900000000-8165ece7824ce8f877a4
Source of Spectrum AD-0-4327-0
Wiley ID 1175902