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87411-47-0 | Pentanoic acid, 5-(3,4-dimethylphenoxy)-
CAS No: 87411-47-0 Catalog No: AG004JPI MDL No:
Product Description
Catalog Number:
AG004JPI
Chemical Name:
Pentanoic acid, 5-(3,4-dimethylphenoxy)-
CAS Number:
87411-47-0
Molecular Formula:
C13H18O3
Molecular Weight:
222.2802
IUPAC Name:
5-(3,4-dimethylphenoxy)pentanoic acid
InChI:
InChI=1S/C13H18O3/c1-10-6-7-12(9-11(10)2)16-8-4-3-5-13(14)15/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)
InChI Key:
RAYMNJSHPCHAHD-UHFFFAOYSA-N
SMILES:
OC(=O)CCCCOc1ccc(c(c1)C)C
Properties
Complexity:
215
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.284g/mol
Monoisotopic Mass:
222.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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