pent-3-enoic acid

• ChemBase ID: 152790
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: C/C=C/CC(=O)O
• Canonical SMILES: C/C=C/CC(=O)O
• InChI: InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)
• InChIKey: UIUWNILCHFBLEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-3-enoic acid
• IUPAC Traditional name: 3-pentenoic acid
• Synonyms: 3-Pentenoic acid; 3-戊烯酸

Database IDs

• CAS Number: 5204-64-8
• MDL Number: MFCD00063291
• Beilstein Number: 1743187
• PubChem SID: 24887110; 162246933
• PubChem CID: 5282706

CALCULATED PROPERTIES

• Acid pKa: 4.8332167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2535036
• LogD (pH = 7.4): -1.5186331
• Log P: 1.0044059
• Molar Refractivity: 27.5892 cm^3
• Polarizability: 10.226851 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 192-194 °C(lit.)
• Flash Point: 203 °F; 95 °C
• Density: 0.986 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.435

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: ≥95.0% (sum of isomers, GC)
• Quality: is mainly present in the trans-form (≥90% GC)
• Linear Formula: CH3CH=CHCH2COOH

DETAILS

Sigma Aldrich - 77047

Packaging
5, 25 mL in glass bottle