(2E)-2-phenylbut-2-enal

• ChemBase ID: 295317
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: C/C=C(/C=O)\c1ccccc1
• Canonical SMILES: C/C=C(\c1ccccc1)/C=O
• InChI: InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3/b9-2-
• InChIKey: DYAOGZLLMZQVHY-MBXJOHMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-phenylbut-2-enal
• IUPAC Traditional name: (2E)-2-phenylbut-2-enal
• Synonyms: 2-Phenylcrotonaldehyde; 2-Phenyl-2-butenal, (E)+(Z); 2-苯基-2-丁烯醛,(E)+(Z)

Database IDs

• CAS Number: 4411-89-6
• EC Number: 224-567-0
• MDL Number: MFCD00053158
• PubChem SID: 180680848
• PubChem CID: 6429333

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4290538
• LogD (pH = 7.4): 2.4290538
• Log P: 2.4290538
• Molar Refractivity: 46.4916 cm^3
• Polarizability: 17.62318 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115°C/15mm
• Refractive Index: 1.5610

Safety Information

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

Product Information

• Purity: 97%