pent-4-enal

• ChemBase ID: 302336
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: C=CCCC=O
• Canonical SMILES: C=CCCC=O
• InChI: InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2
• InChIKey: QUMSUJWRUHPEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-enal
• IUPAC Traditional name: 4-pentenal
• Synonyms: 4-Pentenal; 4-戊烯醛

Database IDs

• CAS Number: 2100-17-6
• EC Number: 218-265-8
• MDL Number: MFCD00151841
• Beilstein Number: 1734369

CALCULATED PROPERTIES

• Acid pKa: 18.040977
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.90372324
• LogD (pH = 7.4): 0.90372324
• Log P: 0.90372324
• Molar Refractivity: 25.5913 cm^3
• Polarizability: 9.770434 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-105°C
• Flash Point: 7°C(44°F)
• Density: 0.852
• Refractive Index: 1.4170

Safety Information

• Storage Warning: Air Sensitive
• RTECS: SB1575000
• European Hazard Symbols: Flammable (F); X
• UN Number: UN1989
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-20/21/22
• Safety Statements: 9-16-33-36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H225-H302-H312-H332
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-P403+P235-P501A

Product Information

• Purity: 97%