Benzoic acid, 3,4,5-trihydroxy-, octyl ester


Chemical Name: Benzoic acid, 3,4,5-trihydroxy-, octyl ester
CAS Number: 1034-01-1
Product Number: AG003TH1(AGN-PC-0JL4CT)
Synonyms:
MDL No:
Molecular Formula: C15H22O5
Molecular Weight: 282.3322

Identification/Properties


Properties
MP:
101-104 °C(lit.);
BP:
482.9 °C at 760 mmHg
Storage:
Keep in dry area;Room Temperature;
Form:
Solid
Refractive Index:
1.6200 (estimate)
Solubility:
soluble2.5%, clear, colorless (AcOH (MEOH))
Computed Properties
Molecular Weight:
282.336g/mol
XLogP3:
3.7
Hydrogen Bond Donor Count:
3
Hydrogen Bond Acceptor Count:
5
Rotatable Bond Count:
9
Exact Mass:
282.147g/mol
Monoisotopic Mass:
282.147g/mol
Topological Polar Surface Area:
87A^2
Heavy Atom Count:
20
Formal Charge:
0
Complexity:
269
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

Safety Information


GHS Pictogram:
Signal Word:
Warning
UN#:
N/A
Hazard Statements:
H302-H317
Precautionary Statements:
P280
Class:
N/A
Packing Group:
N/A

NMR Spectrum


Other Analytical Data


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