Home Other Building Blocks 4-(butan-2-yl)benzoic acid

4-(butan-2-yl)benzoic acid

CAS No.:
40912-38-7
Catalog Number:
AG019Z4U
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
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Product Description
Catalog Number:
AG019Z4U
Chemical Name:
4-(butan-2-yl)benzoic acid
CAS Number:
40912-38-7
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
MDL Number:
MFCD01846460
IUPAC Name:
4-butan-2-ylbenzoic acid
InChI:
InChI=1S/C11H14O2/c1-3-8(2)9-4-6-10(7-5-9)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)
InChI Key:
ZRWYTSGILDBAGH-UHFFFAOYSA-N
SMILES:
CCC(c1ccc(cc1)C(=O)O)C
Properties
Complexity:
169  
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:
3  
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9  
Properties