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23369-93-9 | Benzoic acid, 4-(acetyloxy)-3-(1,1-dimethylethyl)-
CAS No: 23369-93-9 Catalog No: AG002MZQ MDL No:
Product Description
Catalog Number:
AG002MZQ
Chemical Name:
Benzoic acid, 4-(acetyloxy)-3-(1,1-dimethylethyl)-
CAS Number:
23369-93-9
Molecular Formula:
C13H16O4
Molecular Weight:
236.2637
IUPAC Name:
4-acetyloxy-3-tert-butylbenzoic acid
InChI:
InChI=1S/C13H16O4/c1-8(14)17-11-6-5-9(12(15)16)7-10(11)13(2,3)4/h5-7H,1-4H3,(H,15,16)
InChI Key:
ZRUSFTUXJNHKMP-UHFFFAOYSA-N
SMILES:
CC(=O)Oc1ccc(cc1C(C)(C)C)C(=O)O
Properties
Complexity:
303
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.105g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
236.267g/mol
Monoisotopic Mass:
236.105g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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