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

• ChemBase ID: 109432
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: CC(=O)/C=C/c1ccc(O)cc1
• Canonical SMILES: CC(=O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3
• InChIKey: OCNIKEFATSKIBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(4-hydroxyphenyl)but-3-en-2-one; 4-(4-hydroxyphenyl)but-3-en-2-one
• IUPAC Traditional name: 4-hydroxycinnamoylmethane; p-hydroxybenzalacetone
• Synonyms: 4-Hydroxybenzylideneacetone; 4-HYDROXYBENZILIDENE ACETONE; 4-羟基苯亚甲基丙酮

Database IDs

• CAS Number: 3160-35-8
• EC Number: 221-607-9
• MDL Number: MFCD00016490
• Beilstein Number: 2412544
• PubChem SID: 162106284
• PubChem CID: 796857

CALCULATED PROPERTIES

• Acid pKa: 9.043405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1620228
• LogD (pH = 7.4): 2.1524434
• Log P: 2.1621466
• Molar Refractivity: 48.5919 cm^3
• Polarizability: 18.20024 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-111°C

Safety Information

• 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: 97%

DETAILS

MP Biomedicals - 05211050

MP Biomedicals Rare Chemical collection