(2E)-3-(4-methylphenyl)prop-2-enal

• ChemBase ID: 136617
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: Cc1ccc(cc1)/C=C/C=O
• Canonical SMILES: O=C/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C10H10O/c1-9-4-6-10(7-5-9)3-2-8-11/h2-8H,1H3/b3-2+
• InChIKey: DKOUYOVAEBQFHU-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methylphenyl)prop-2-enal
• IUPAC Traditional name: (2E)-3-(4-methylphenyl)prop-2-enal
• Synonyms: trans-4-Methylcinnamaldehyde; (E)-3-(p-Tolyl)acrylaldehyde

Database IDs

• CAS Number: 56578-35-9
• MDL Number: MFCD08460295
• PubChem SID: 162230887
• PubChem CID: 5371802

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4908915
• LogD (pH = 7.4): 2.4908915
• Log P: 2.4908915
• Molar Refractivity: 47.1757 cm^3
• Polarizability: 17.547209 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-43 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 90%; 95%
• Empirical Formula (Hill Notation): C10H10O