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

• ChemBase ID: 156879
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: CC(=O)/C=C/c1ccc(c(c1)OC)O
• Canonical SMILES: COc1cc(/C=C/C(=O)C)ccc1O
• InChI: InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3
• InChIKey: AFWKBSMFXWNGRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one
• IUPAC Traditional name: 4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one
• Synonyms: 4-(4-Hydroxy-3-methoxyphenyl)-3-buten-2-one; Vanillylidenacetone; 4-(4-羟基-3-甲氧苯基)-3-丁烯-2-酮; 香草醛缩丙酮

Database IDs

• CAS Number: 1080-12-2
• EC Number: 214-096-9
• MDL Number: MFCD00012210
• PubChem SID: 162251016; 24846081
• PubChem CID: 5354238

CALCULATED PROPERTIES

• Acid pKa: 9.511486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0044332
• LogD (pH = 7.4): 2.0011506
• Log P: 2.004475
• Molar Refractivity: 55.0551 cm^3
• Polarizability: 20.718616 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow
• Melting Point: 125-130 °C

Safety Information

• RTECS: EM9960000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... APP(351)

Product Information

• Purity: ≥98.5%
• Empirical Formula (Hill Notation): C11H12O3