methyl 2-[4-(but-3-en-1-yn-1-yl)phenyl]-2-methylpropanoate

• ChemBase ID: 179521
• Molecular Formular: C15H16O2
• Molecular Mass: 228.28634
• Monoisotopic Mass: 228.11502975
• SMILES: c1c(ccc(c1)C(C(=O)OC)(C)C)C#CC=C
• Canonical SMILES: C=CC#Cc1ccc(cc1)C(C(=O)OC)(C)C
• InChI: InChI=1S/C15H16O2/c1-5-6-7-12-8-10-13(11-9-12)15(2,3)14(16)17-4/h5,8-11H,1H2,2-4H3
• InChIKey: FKTKKTAEYVTDJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(but-3-en-1-yn-1-yl)phenyl]-2-methylpropanoate
• IUPAC Traditional name: methyl 2-[4-(but-3-en-1-yn-1-yl)phenyl]-2-methylpropanoate
• Synonyms: 1-[4-[(1-Methyl-1-methoxycarbonyl)ethyl]phenyl]-4-vinylethyne; 4-[(2-Vinyl]-1-enthyne)-α,α-dimethyl-benzeneacetic Acid Methyl Ester

Database IDs

• CAS Number: 1159977-63-5
• PubChem SID: 164235431
• PubChem CID: 46783247

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9837348
• LogD (pH = 7.4): 3.9837348
• Log P: 3.9837348
• Molar Refractivity: 66.5284 cm^3
• Polarizability: 26.322937 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - V424950

Impurity of the synthesis of Ebastine derivatives