2-phenylbut-2-enal

• ChemBase ID: 150943
• 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
• InChIKey: DYAOGZLLMZQVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylbut-2-enal
• IUPAC Traditional name: 2-phenylbut-2-enal
• Synonyms: 2-Phenyl-2-butenal, mixture of cis and trans

Database IDs

• CAS Number: 4411-89-6
• EC Number: 224-567-0
• MDL Number: MFCD00053158
• PubChem SID: 24901565; 162245102
• PubChem CID: 5370644
• FEMA ID: 3224
• Council of Europe Number: 670
• Flavis Number: 5.062

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: 177 °C/15 mmHg(lit.)
• Flash Point: 106 °C; 222.8 °F
• Density: 1.034 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.561(lit.)
• Organoleptic: chocolate; floral; earthy

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥97%
• Grade: Halal; NI
• Linear Formula: CH3CH=C(C6H5)CHO

DETAILS

Sigma Aldrich - W322407

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle