sales@angenesci.com
Login | Register
logo
Structures Search
Home Other Building Blocks 4-Butylbenzoic acid

4-Butylbenzoic acid

CAS No.:
20651-71-2
Catalog Number:
AG002IJ4
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
98%
In Stock USA
United States
$13
- +
25g
98%
In Stock USA
United States
$44
- +
100g
98%
In Stock USA
United States
$100
- +
Product Description
Catalog Number:
AG002IJ4
Chemical Name:
4-Butylbenzoic acid
CAS Number:
20651-71-2
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
MDL Number:
MFCD00002571
IUPAC Name:
4-butylbenzoic acid
InChI:
InChI=1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
InChI Key:
JFKUBRAOUZEZSL-UHFFFAOYSA-N
SMILES:
CCCCc1ccc(cc1)C(=O)O
EC Number:
243-940-9
Properties
Complexity:
158  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.099g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
178.231g/mol
Monoisotopic Mass:
178.099g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4  
Literature
Title Journal
FT-IR, FT-Raman, NMR and UV-vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120101
Effects of a fluorescent Myosin light chain phosphatase inhibitor on prostate cancer cells. Frontiers in oncology 20110101
3D-QSAR and molecular docking studies of benzaldehyde thiosemicarbazone, benzaldehyde, benzoic acid, and their derivatives as phenoloxidase inhibitors. Bioorganic & medicinal chemistry 20070301
Properties