(2E)-pent-2-enedioic acid

• ChemBase ID: 81879
• Molecular Formular: C5H6O4
• Molecular Mass: 130.09874
• Monoisotopic Mass: 130.02660867
• SMILES: O=C(/C=C/CC(=O)O)O
• Canonical SMILES: OC(=O)C/C=C/C(=O)O
• InChI: InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)
• InChIKey: XVOUMQNXTGKGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-pent-2-enedioic acid; pent-2-enedioic acid
• IUPAC Traditional name: glutaconic acid; 2-pentenedioic acid
• Synonyms: trans-Glutaconic acid; pent-2-enedioic acid; Glutaconic acid; 2-Pentenedioic acid; Glutaconic acid; 反-戊烯二酸; 2-戊烯二酸; 戊烯二酸

Database IDs

• CAS Number: 628-48-8; 1724-02-3
• EC Number: 217-027-0
• MDL Number: MFCD00002784
• Beilstein Number: 1759560
• PubChem SID: 24872846; 162068998; 24862986
• PubChem CID: 5280498
• CHEBI ID: 15670
• CHEMBL: 557347
• Chemspider ID: 4444138
• Wikipedia Title: Glutaconic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.6919558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7820473
• LogD (pH = 7.4): -6.0925136
• Log P: 0.04390919
• Molar Refractivity: 29.2313 cm^3
• Polarizability: 10.915229 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless solid
• Melting Point: 137 - 139°C; 137-139 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T); 90%
• Grade: technical grade
• Linear Formula: HOOCCH2CH=CHCOOH

DETAILS

Sigma Aldrich - 369535

Packaging
5 g in glass bottle

Sigma Aldrich - 49360

Packaging
5 g in glass bottle