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17696-61-6 | Benzoic acid, 4-hydroxy-, 1-methylpropyl ester
CAS No: 17696-61-6 Catalog No: AG002506 MDL No:MFCD00059626
Product Description
Catalog Number:
AG002506
Chemical Name:
Benzoic acid, 4-hydroxy-, 1-methylpropyl ester
CAS Number:
17696-61-6
Molecular Formula:
C11H14O3
Molecular Weight:
194.2271
MDL Number:
MFCD00059626
IUPAC Name:
butan-2-yl 4-hydroxybenzoate
InChI:
InChI=1S/C11H14O3/c1-3-8(2)14-11(13)9-4-6-10(12)7-5-9/h4-8,12H,3H2,1-2H3
InChI Key:
ZUOTXZHOGPQFIU-UHFFFAOYSA-N
SMILES:
CCC(OC(=O)c1ccc(cc1)O)C
EC Number:
241-697-3
Properties
Complexity:
183
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.094g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
194.23g/mol
Monoisotopic Mass:
194.094g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Simultaneous determination of preservatives in beverages, vinegar, aqueous sauces, and quasi-drug drinks by stir-bar sorptive extraction (SBSE) and thermal desorption GC-MS. | Analytical and bioanalytical chemistry 20020501 |
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