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88144-82-5 | 2-{[(2-acetylhexyl)oxy]carbonyl}benzoic acid
CAS No: 88144-82-5 Catalog No: AG004GCY MDL No:
Product Description
Catalog Number:
AG004GCY
Chemical Name:
2-{[(2-acetylhexyl)oxy]carbonyl}benzoic acid
CAS Number:
88144-82-5
Molecular Formula:
C16H20O5
Molecular Weight:
292.3270
IUPAC Name:
2-(2-acetylhexoxycarbonyl)benzoic acid
InChI:
InChI=1S/C16H20O5/c1-3-4-7-12(11(2)17)10-21-16(20)14-9-6-5-8-13(14)15(18)19/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,18,19)
InChI Key:
KMODWYGCVMNDCL-UHFFFAOYSA-N
SMILES:
CCCCC(C(=O)C)COC(=O)c1ccccc1C(=O)O
Properties
Complexity:
377
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
292.131g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
292.331g/mol
Monoisotopic Mass:
292.131g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
Literature
| Title | Journal |
|---|---|
| Urinary oxidative metabolites of di(2-ethylhexyl) phthalate in humans. | Toxicology 20060215 |
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