(2E)-penta-2,4-dienoic acid

• ChemBase ID: 138742
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: C=C/C=C/C(=O)O
• Canonical SMILES: C=C/C=C/C(=O)O
• InChI: InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+
• InChIKey: SDVVLIIVFBKBMG-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-penta-2,4-dienoic acid; penta-2,4-dienoic acid
• IUPAC Traditional name: (E)-2,4-pentadienoic acid; 2,4-pentadienoic acid
• Synonyms: trans-2,4-Pentadienoic acid; 1,3-Butadiene-1-carboxylic acid; 2,4-Pentadienoic acid; Penta-2,4-dienoic acid; (E)-1,3-Butadiene-1-carboxylic Acid; trans-1-Carboxybutadiene; trans-2,4-Pentadienoic Acid; (2E)-2,4-Pentadienoic Acid; 反式-2,4-戊二烯酸; 1,3-丁二烯-1-羧酸; 2,4-戊二烯酸

Database IDs

• CAS Number: 626-99-3; 21651-12-7
• EC Number: 210-976-1
• MDL Number: MFCD00014017
• Beilstein Number: 1739248
• PubChem SID: 24851325; 162232993
• PubChem CID: 642034

CALCULATED PROPERTIES

• Acid pKa: 4.8948483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35923457
• LogD (pH = 7.4): -1.4071062
• Log P: 1.060163
• Molar Refractivity: 27.61 cm^3
• Polarizability: 9.979392 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 53-59°C; 69-72 °C

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Toxic (T)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 25-34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H317
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (T); 80%; 95+%
• Grade: technical grade
• Impurities: 10% polymeric material
• Contains: hydroquinone as stabilizer
• Linear Formula: CH2=CHCH=CHCOOH
• Empirical Formula (Hill Notation): C5H6O2

DETAILS

Sigma Aldrich - 18886

Packaging
5 g in glass bottle