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89393-41-9 | Benzoic acid, 2-butyl-3-formyl-
CAS No: 89393-41-9 Catalog No: AG003WJX MDL No:
Product Description
Catalog Number:
AG003WJX
Chemical Name:
Benzoic acid, 2-butyl-3-formyl-
CAS Number:
89393-41-9
Molecular Formula:
C12H14O3
Molecular Weight:
206.2378
IUPAC Name:
2-butyl-3-formylbenzoic acid
InChI:
InChI=1S/C12H14O3/c1-2-3-6-10-9(8-13)5-4-7-11(10)12(14)15/h4-5,7-8H,2-3,6H2,1H3,(H,14,15)
InChI Key:
XFFVEDCIXMZEII-UHFFFAOYSA-N
SMILES:
CCCCc1c(C=O)cccc1C(=O)O
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.094g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
206.241g/mol
Monoisotopic Mass:
206.094g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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