2,3-dimethylbutanedioic acid

• ChemBase ID: 150112
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: CC(C(C)C(=O)O)C(=O)O
• Canonical SMILES: CC(C(C(=O)O)C)C(=O)O
• InChI: InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)
• InChIKey: KLZYRCVPDWTZLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylbutanedioic acid
• IUPAC Traditional name: DL-2,3-dimethylsuccinic acid
• Synonyms: 2,3-Dimethylsuccinic acid; 2,3-二甲基丁二酸

Database IDs

• CAS Number: 13545-04-5
• EC Number: 236-915-9
• MDL Number: MFCD00002657
• Beilstein Number: 1723932
• PubChem SID: 24893557; 162244274
• PubChem CID: 11848

CALCULATED PROPERTIES

• Acid pKa: 3.861702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0834073
• LogD (pH = 7.4): -4.0047445
• Log P: 0.68748957
• Molar Refractivity: 32.686 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: 118-122 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: ≥97.0% (T); ≥99%
• Grade: purum
• Linear Formula: HOOCCH(CH3)CH(CH3)COOH

DETAILS

Sigma Aldrich - D186201

Packaging
1, 5 g in glass bottle