3,3-Dimethylglutaric acid

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Systematic / IUPAC Name: 3,3-Dimethylpentanedioic acid

ID: Reference184

Other Names: 3,3-Dimethylglutarate;
Pentanedioic acid, 3,3-dimethyl-;
β,β-Dimethylglutaric acid

Formula: C7H12O4

Class: Endogenous Metabolites

Spectral Data

3,3-Dimethylglutaric acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite; Q Exactive Orbitrap
No. of Spectral Trees 2
No. of Spectra 178
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI
Analyzers FT
Last Modification 11/14/2014 9:32:11 AM
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Identificators

InChI InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChI Key DUHQIGLHYXLKAE-UHFFFAOYSA-N
Canonical SMILES CC(C)(CC(=O)O)CC(=O)O
CAS 4839467
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Other Names 3,3-Dimethylglutarate;
Pentanedioic acid, 3,3-dimethyl-;
β,β-Dimethylglutaric acid

In Other Databases

ChemIDPlus 004839467
HMDb HMDB02441
ChEBI CHEBI:68502
PubChem 20984
ChEMBL CHEMBL1605317
ChemSpider 19739