3-methylpentanedioic acid

• ChemBase ID: 86952
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: O=C(CC(CC(=O)O)C)O
• Canonical SMILES: CC(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
• InChIKey: XJMMNTGIMDZPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpentanedioic acid
• IUPAC Traditional name: methylglutaric acid
• Synonyms: 3-Methylpentane-1,5-dioic acid; 3-Methylglutaric acid; 3-Methylglutaric acid; β-METHYLGLUTARIC ACID; 3-Methylpropane-1,3-dicarboxylic acid; 3-Methylpentanedioic acid; 3-甲基戊二酸

Database IDs

• CAS Number: 626-51-7
• EC Number: 210-951-5
• MDL Number: MFCD00002727
• Beilstein Number: 1759502
• PubChem SID: 24885062; 162074068; 24896942
• PubChem CID: 12284

CALCULATED PROPERTIES

• Acid pKa: 3.9135664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1187043
• LogD (pH = 7.4): -5.549892
• Log P: 0.3331048
• Molar Refractivity: 32.6866 cm^3
• Polarizability: 12.971139 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-83°C; 81-86 °C; 81-86 °C(lit.); 81-86°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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% (GC); 95%; 99%
• Grade: purum
• Linear Formula: CH3CH(CH2COOH)2

DETAILS

MP Biomedicals - 02155556

Crystalline

MP Biomedicals - 05203490

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M47604

Packaging
25, 100 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. M47604.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.