1,3-diethyl 2-(3-phenylprop-2-yn-1-yl)-2-(prop-2-en-1-yl)propanedioate

• ChemBase ID: 296518
• Molecular Formular: C19H22O4
• Molecular Mass: 314.37558
• Monoisotopic Mass: 314.15180918
• SMILES: CCOC(=O)C(CC=C)(CC#Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(CC#Cc1ccccc1)CC=C
• InChI: InChI=1S/C19H22O4/c1-4-14-19(17(20)22-5-2,18(21)23-6-3)15-10-13-16-11-8-7-9-12-16/h4,7-9,11-12H,1,5-6,14-15H2,2-3H3
• InChIKey: ZSPBIVGRCZUELN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(3-phenylprop-2-yn-1-yl)-2-(prop-2-en-1-yl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(3-phenylprop-2-yn-1-yl)-2-(prop-2-en-1-yl)propanedioate
• Synonyms: Allyl(3-phenyl-2-propynyl)malonic acid diethyl ester; Diethyl 1-phenyl-6-heptene-1-yne-4,4-dicarboxylate; Diethyl allyl(3-phenyl-2-propynyl)malonate; 烯丙基-(3-苯基-2-丙炔)基丙二酸二乙酯

Database IDs

• CAS Number: 143633-91-4
• MDL Number: MFCD09953493
• PubChem SID: 180682049
• PubChem CID: 10086992

CALCULATED PROPERTIES

• Acid pKa: 17.222666
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.410653
• LogD (pH = 7.4): 4.410653
• Log P: 4.410653
• Molar Refractivity: 86.6727 cm^3
• Polarizability: 34.449123 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5140

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%