2-methylpentanedioic acid

• ChemBase ID: 107379
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: CC(CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)C
• InChI: InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
• InChIKey: AQYCMVICBNBXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpentanedioic acid
• IUPAC Traditional name: α-methylglutaric acid
• Synonyms: α-METHYLGLUTARIC ACID; 2-Methylglutaric acid; 2-Methylpentanedioic acid; 2-甲基戊二酸

Database IDs

• CAS Number: 617-62-9; 18069-17-5
• EC Number: 210-521-7
• MDL Number: MFCD00002661
• Beilstein Number: 1723219
• PubChem SID: 24847930; 162093691
• PubChem CID: 12046

CALCULATED PROPERTIES

• Acid pKa: 3.8942616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8974471
• LogD (pH = 7.4): -5.320138
• Log P: 0.589072
• Molar Refractivity: 32.7125 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: 74-78°C; 80-82 °C(lit.)
• Boiling Point: 214-215 °C/22 mmHg(lit.); 214-215°C/22mm

Safety Information

• 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%; 99%
• Linear Formula: HOOCCH2CH2CH(CH3)COOH

DETAILS

MP Biomedicals - 05203489

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 129860

Packaging
5 g in glass bottle