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Home Other Building Blocks Ethyl 3-phenylbutanoate

Ethyl 3-phenylbutanoate

CAS No.:
62690-29-3
Catalog Number:
AG00IB2I
Molecular Formula:
C12H16O2
Molecular Weight:
192.2542
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
In Stock USA
United States
$150
- +
5g
98%
In Stock USA
United States
$450
- +
25g
98%
In Stock USA
United States
$1500
- +
Product Description
Catalog Number:
AG00IB2I
Chemical Name:
Ethyl 3-phenylbutanoate
CAS Number:
62690-29-3
Molecular Formula:
C12H16O2
Molecular Weight:
192.2542
MDL Number:
MFCD06204644
IUPAC Name:
ethyl 3-phenylbutanoate
InChI:
InChI=1S/C12H16O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChI Key:
SJPWEMZQXWYDSY-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC(c1ccccc1)C
Properties
Complexity:
171  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
192.115g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
192.258g/mol
Monoisotopic Mass:
192.115g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  
Literature
Title Journal
The crystal structure of an esterase from the hyperthermophilic microorganism Pyrobaculum calidifontis VA1 explains its enantioselectivity. Applied microbiology and biotechnology 20110801
Inverting enantioselectivity of Burkholderia cepacia KWI-56 lipase by combinatorial mutation and high-throughput screening using single-molecule PCR and in vitro expression. Journal of molecular biology 20030815
Mutations in distant residues moderately increase the enantioselectivity of Pseudomonas fluorescens esterase towards methyl 3bromo-2-methylpropanoate and ethyl 3phenylbutyrate. Chemistry (Weinheim an der Bergstrasse, Germany) 20030509
Properties