2,2-dimethylbutanedioic acid

• ChemBase ID: 69877
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: C(=O)(C(CC(=O)O)(C)C)O
• Canonical SMILES: OC(=O)CC(C(=O)O)(C)C
• InChI: InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)
• InChIKey: GOHPTLYPQCTZSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylbutanedioic acid
• IUPAC Traditional name: 2,2-dimethylsuccinic acid
• Synonyms: 2,2-Dimethylsuccinic acid; α,α-DIMETHYLSUCCINIC ACID; 2,2-Dimethylbutane-1,4-dioic acid; 2,2-Dimethylsuccinic acid; 2,2-二甲基丁二酸; 2,2-二甲基丁二醛

Database IDs

• CAS Number: 597-43-3
• EC Number: 209-899-6
• MDL Number: MFCD00004196
• Beilstein Number: 1764476
• PubChem SID: 24893555; 162035602; 24864679
• PubChem CID: 11701

CALCULATED PROPERTIES

• Acid pKa: 4.104107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.91080564
• LogD (pH = 7.4): -4.090373
• Log P: 0.7005176
• Molar Refractivity: 32.6125 cm^3
• Polarizability: 12.971139 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142 °C; 138-142 °C(lit.); 139-142°C; 139-142°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: HOOCCH2C(CH3)2COOH

DETAILS

MP Biomedicals - 05212690

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D186007

Packaging
25 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D186007.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.