4-methoxy-6-(2-phenylethenyl)-5,6-dihydro-2H-pyran-2-one

• ChemBase ID: 158311
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: COC1=CC(=O)OC(C1)/C=C/c1ccccc1
• Canonical SMILES: COC1=CC(=O)OC(C1)/C=C/c1ccccc1
• InChI: InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3
• InChIKey: XEAQIWGXBXCYFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-(2-phenylethenyl)-5,6-dihydro-2H-pyran-2-one
• IUPAC Traditional name: 4-methoxy-6-(2-phenylethenyl)-5,6-dihydropyran-2-one
• Synonyms: trans-5,6-Dihydro-4-methoxy-6-(2-phenylethenyl)-2H-pyran-2-one; DL-Kawain; DL-Kavain; DL-卡法根素; 反式-5,6-二氢-4-甲氧基-6-(2-苯基乙烯基)-2H-吡喃-2-酮; DL-醉椒素

Database IDs

• CAS Number: 3155-48-4
• MDL Number: MFCD00270446
• Beilstein Number: 177877
• PubChem SID: 24881718; 162252447
• PubChem CID: 5369129

CALCULATED PROPERTIES

• Acid pKa: 16.541492
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4327116
• LogD (pH = 7.4): 2.4327116
• Log P: 2.4327116
• Molar Refractivity: 67.3577 cm^3
• Polarizability: 25.37719 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-148 °C

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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C14H14O3