(3E)-4-(4-methoxyphenyl)but-3-en-2-one

• ChemBase ID: 40237
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C(=C\c1ccc(cc1)OC)/C(=O)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)C
• InChI: InChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+
• InChIKey: WRRZKDVBPZBNJN-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(4-methoxyphenyl)but-3-en-2-one; 4-(4-methoxyphenyl)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-(4-methoxyphenyl)but-3-en-2-one; 4-(4-methoxyphenyl)but-3-en-2-one
• Synonyms: 4-(4-Methoxyphenyl)-3-buten-2-one; p-Anisalacetone; trans-4-(4-Methoxyphenyl)-3-buten-2-one; 4-Methoxybenzylideneacetone; 4-(4-Methoxyphenyl)but-3-en-2-one; 1-(P-METHOXYPHENYL)-1-BUTEN-3-ONE; 对甲氧苯乙烯基甲基酮; 反-4-(4-甲氧苯基)-3-丁烯-2-酮

Database IDs

• CAS Number: 943-88-4; 3815-30-3
• MDL Number: MFCD00017251
• PubChem SID: 162045000
• PubChem CID: 736889

CALCULATED PROPERTIES

• Acid pKa: 19.680782
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3080406
• LogD (pH = 7.4): 2.3080406
• Log P: 2.3080406
• Molar Refractivity: 53.0742 cm^3
• Polarizability: 20.117294 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74 °C; 75 - 77 °C; 75-77°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; ≥98.5% (GCF)
• Empirical Formula (Hill Notation): C11H12O2

DETAILS

MP Biomedicals - 05204660

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR26402

Mixture of E/Z isomers

Sigma Aldrich - 691224

Packaging
1 g in glass bottle