(2E)-2-phenylpent-2-enal

• ChemBase ID: 295292
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: CC/C=C(/C=O)\c1ccccc1
• Canonical SMILES: CC/C=C(\c1ccccc1)/C=O
• InChI: InChI=1S/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h3-9H,2H2,1H3/b11-6-
• InChIKey: YPAJRUMMODCONM-WDZFZDKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-phenylpent-2-enal
• IUPAC Traditional name: (2E)-2-phenylpent-2-enal
• Synonyms: 2-Phenyl-2-pentenal, (E)+(Z); 2-苯基-2-戊烯醛, (E)+(Z)

Database IDs

• CAS Number: 3491-63-2
• EC Number: 000-000-0
• MDL Number: MFCD00051835
• Beilstein Number: 1859032
• PubChem SID: 180680823
• PubChem CID: 6450204

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8736224
• LogD (pH = 7.4): 2.8736224
• Log P: 2.8736224
• Molar Refractivity: 51.0926 cm^3
• Polarizability: 19.469992 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-126°C/14mm
• Flash Point: >100°C(212°F)
• Density: 1.005
• Refractive Index: 1.5510

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 90+%