2-ethylpropanedioic acid

• ChemBase ID: 123317
• Molecular Formular: C5H8O4
• Molecular Mass: 132.11462
• Monoisotopic Mass: 132.04225874
• SMILES: C(C(=O)O)(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)C(=O)O
• InChI: InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
• InChIKey: UKFXDFUAPNAMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylpropanedioic acid
• IUPAC Traditional name: ethylmalonic acid
• Synonyms: 2-ethylmalonic acid; Ethylmalonic acid; 乙基丙二酸

Database IDs

• CAS Number: 601-75-2
• EC Number: 210-007-2
• MDL Number: MFCD00002668
• Beilstein Number: 774334
• PubChem SID: 24846585; 162217670; 24845710
• PubChem CID: 11756

CALCULATED PROPERTIES

• Acid pKa: 2.4959636
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2692916
• LogD (pH = 7.4): -3.7349598
• Log P: 0.6564377
• Molar Refractivity: 28.1633 cm^3
• Polarizability: 11.171219 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114 °C; 112-114 °C(lit.); 112-114°C

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: ≥97.0% (T); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: C2H5CH(COOH)2

DETAILS

Sigma Aldrich - 102687

Packaging
5, 50 g in glass bottle