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1034-01-1 | Octyl 3,4,5-trihydroxybenzoate
CAS No: 1034-01-1 Catalog No: AG003TH1 MDL No:MFCD00002197
Product Description
Catalog Number:
AG003TH1
Chemical Name:
Octyl 3,4,5-trihydroxybenzoate
CAS Number:
1034-01-1
Molecular Formula:
C15H22O5
Molecular Weight:
282.3322
MDL Number:
MFCD00002197
IUPAC Name:
octyl 3,4,5-trihydroxybenzoate
InChI:
InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
InChI Key:
NRPKURNSADTHLJ-UHFFFAOYSA-N
SMILES:
CCCCCCCCOC(=O)c1cc(O)c(c(c1)O)O
EC Number:
213-853-0
UNII:
079IIA2811
NSC Number:
97419
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.147g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
282.336g/mol
Monoisotopic Mass:
282.147g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
Literature
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