tert-butyl (2E)-3-phenylprop-2-enoate
Product Information
Molecular Formula
C13H16O2
Molecular Weight
204.2649
Description
tert-butyl (2E)-3-phenylprop-2-enoate is a remarkable and potent chemical compound that finds its utility in the realm of pharmaceuticals and biomedicine. Renowned for its multifaceted nature, this compound holds immense promise in combatting an array of afflictions, encompassing maladies like cancer, inflammation, and neurological disorders.
Synonyms
tert-butylcinnamate; tert-Butyl cinnamate; (E)-tert-Butyl 3-phenylacrylate; 3-phenyl-acrylic acid tert-butyl ester; tert-butyl (2E)-3-phenylprop-2-enoate; TERT-BUTYL CINNAMATE98; t-butyl cinnamate; 2-Propenoic acid, 3-phenyl-, 1,1-dimethylethyl ester; tert-Butyl cinnamate, 98%; Benzeneacrylic acid tert-butyl ester; tert-butyl (2E)-3-phenyl-2-propenoate; (E)-3-phenyl-2-propenoic acid tert-butyl ester; 2-Propenoicacid,3-phenyl-,1,1-dimethylethylester
IUPAC Name
tert-butyl (E)-3-phenylprop-2-enoate
SMILES
CC(C)(C)OC(=O)C=CC1=CC=CC=C1
InChI
InChI=1S/C13H16O2/c1-13(2,3)15-12(14)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+
InChI Key
AGKLVMVJXDFIGC-MDZDMXLPSA-N
Boiling Point
85 °C/0.12 mmHg (lit.)
Flash Point
Not applicable
Purity
0.98
Density
1 g/mL at 25 °C (lit.)
Computed Properties
XLogP3
3.6
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
4
Exact Mass
204.115029749 g/mol
Monoisotopic Mass
204.115029749 g/mol
Topological Polar Surface Area
26.3Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
229
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
