dimethylpropanedioic acid

• ChemBase ID: 18593
• Molecular Formular: C5H8O4
• Molecular Mass: 132.11462
• Monoisotopic Mass: 132.04225874
• SMILES: C(=O)(C(C(=O)O)(C)C)O
• Canonical SMILES: OC(=O)C(C(=O)O)(C)C
• InChI: InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)
• InChIKey: OREAFAJWWJHCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethylpropanedioic acid
• IUPAC Traditional name: dimethylmalonic acid
• Synonyms: Dimethylmalonic acid; 2,2-Dimethylmalonic acid; Dimethylmalonic acid; 二甲基丙二酸

Database IDs

• CAS Number: 595-46-0
• EC Number: 209-867-1
• MDL Number: MFCD00004193
• Beilstein Number: 774375
• PubChem SID: 24893513; 24865466; 160981900
• PubChem CID: 11686

CALCULATED PROPERTIES

• Acid pKa: 2.493425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1662836
• LogD (pH = 7.4): -3.6918411
• Log P: 0.7678833
• Molar Refractivity: 28.0633 cm^3
• Polarizability: 11.171219 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-193 °C(lit.); 192°C(dec)

Safety Information

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

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%; 98%
• Grade: purum; TraceCERT®
• Description: qNMR Standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)2C(COOH)2

DETAILS

Sigma Aldrich - D168009

Packaging
25 g in poly bottle
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D168009.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 89151

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34. This CRM is traceable to NIST SRM.Certified content by quantitative NMR incl. uncertainty and expiry date are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC