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16537-10-3 | Benzenepropanoic acid, 1,1-dimethylethyl ester
CAS No: 16537-10-3 Catalog No: AG001W3F MDL No:
Product Description
Catalog Number:
AG001W3F
Chemical Name:
Benzenepropanoic acid, 1,1-dimethylethyl ester
CAS Number:
16537-10-3
Molecular Formula:
C13H18O2
Molecular Weight:
206.2808
IUPAC Name:
tert-butyl 3-phenylpropanoate
InChI:
InChI=1S/C13H18O2/c1-13(2,3)15-12(14)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChI Key:
ZOJRGDRNISZTQS-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)CCc1ccccc1
Properties
Complexity:
197
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.131g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
206.285g/mol
Monoisotopic Mass:
206.131g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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