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72216-31-0 | Benzoic acid, 2-butyl-6-methoxy-
CAS No: 72216-31-0 Catalog No: AG005JFU MDL No:
Product Description
Catalog Number:
AG005JFU
Chemical Name:
Benzoic acid, 2-butyl-6-methoxy-
CAS Number:
72216-31-0
Molecular Formula:
C12H16O3
Molecular Weight:
208.2536
IUPAC Name:
2-butyl-6-methoxybenzoic acid
InChI:
InChI=1S/C12H16O3/c1-3-4-6-9-7-5-8-10(15-2)11(9)12(13)14/h5,7-8H,3-4,6H2,1-2H3,(H,13,14)
InChI Key:
DNJBBPXAPYDPPP-UHFFFAOYSA-N
SMILES:
CCCCc1cccc(c1C(=O)O)OC
Properties
Complexity:
203
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.11g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
208.257g/mol
Monoisotopic Mass:
208.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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