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88159-17-5 | Benzoic acid, 4-[(1-oxopentyl)oxy]-
CAS No: 88159-17-5 Catalog No: AG004FZQ MDL No:
Product Description
Catalog Number:
AG004FZQ
Chemical Name:
Benzoic acid, 4-[(1-oxopentyl)oxy]-
CAS Number:
88159-17-5
Molecular Formula:
C12H14O4
Molecular Weight:
222.2372
IUPAC Name:
4-pentanoyloxybenzoic acid
InChI:
InChI=1S/C12H14O4/c1-2-3-4-11(13)16-10-7-5-9(6-8-10)12(14)15/h5-8H,2-4H2,1H3,(H,14,15)
InChI Key:
PDGYIMKIRFCWKC-UHFFFAOYSA-N
SMILES:
CCCCC(=O)Oc1ccc(cc1)C(=O)O
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.089g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.24g/mol
Monoisotopic Mass:
222.089g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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