(2E)-1-phenylbut-2-en-1-one

• ChemBase ID: 141385
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: C/C=C/C(=O)c1ccccc1
• Canonical SMILES: C/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C10H10O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-8H,1H3/b6-2+
• InChIKey: FUJZJBCWPIOHHN-QHHAFSJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-phenylbut-2-en-1-one
• IUPAC Traditional name: 2-buten-1-one, 1-phenyl-
• Synonyms: trans-Crotonophenone; trans-1-Phenyl-2-buten-1-one; 反式苯基丙烯酮; 反式-1-苯基-2-丁烯-1-酮

Database IDs

• CAS Number: 35845-66-0
• MDL Number: MFCD00059386
• Beilstein Number: 2039624
• PubChem SID: 162235619
• PubChem CID: 231934

CALCULATED PROPERTIES

• Acid pKa: 17.426483
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6738214
• LogD (pH = 7.4): 2.6738214
• Log P: 2.6738214
• Molar Refractivity: 46.782 cm^3
• Polarizability: 17.531376 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥80% (GC); 80%
• Grade: technical
• Empirical Formula (Hill Notation): C10H10O

DETAILS

Sigma Aldrich - 688827

Packaging
1, 5 g in glass bottle