21080-92-2 Purity
0.97
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Specification
The molecular formula of 5-tert-Butylisophthalic acid is C12H14O4.
The molecular weight of 5-tert-Butylisophthalic acid is 222.24 g/mol.
The IUPAC name of 5-tert-Butylisophthalic acid is 5-tert-butylbenzene-1,3-dicarboxylic acid.
The InChI of 5-tert-Butylisophthalic acid is InChI=1S/C12H14O4/c1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16).
The InChIKey of 5-tert-Butylisophthalic acid is BJLUCDZIWWSFIB-UHFFFAOYSA-N.
The canonical SMILES of 5-tert-Butylisophthalic acid is CC(C)(C)C1=CC(=CC(=C1)C(=O)O)C(=O)O.
The CAS number of 5-tert-Butylisophthalic acid is 2359-09-3.
The XLogP3-AA value of 5-tert-Butylisophthalic acid is 2.6.
5-tert-Butylisophthalic acid has 2 hydrogen bond donor counts.
5-tert-Butylisophthalic acid has 4 hydrogen bond acceptor counts.