(2E)-4-methyl-2-phenylpent-2-enal

• ChemBase ID: 295516
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: CC(C)/C=C(/C=O)\c1ccccc1
• Canonical SMILES: O=C/C(=C/C(C)C)/c1ccccc1
• InChI: InChI=1S/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-10H,1-2H3/b12-8-
• InChIKey: ULRYRAHIBWLZKC-WQLSENKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-methyl-2-phenylpent-2-enal
• IUPAC Traditional name: (2E)-4-methyl-2-phenylpent-2-enal
• Synonyms: 4-Methyl-2-phenyl-2-pentenal, (E)+(Z); 4-甲基-2-苯基-2-戊烯醛, (E)+(Z)

Database IDs

• CAS Number: 26643-91-4
• EC Number: 247-869-4
• MDL Number: MFCD00051834
• Beilstein Number: 2042583
• PubChem SID: 180681047
• PubChem CID: 6435914

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1606417
• LogD (pH = 7.4): 3.1606417
• Log P: 3.1606417
• Molar Refractivity: 55.6412 cm^3
• Polarizability: 21.316837 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-86°C/0.7mm
• Flash Point: 110°C(230°F)
• Density: 0.980
• Refractive Index: 1.5340

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: 90+%