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84375-71-3 | n-Hexyl vanillate
CAS No: 84375-71-3 Catalog No: AG004SXI MDL No:
Product Description
Catalog Number:
AG004SXI
Chemical Name:
n-Hexyl vanillate
CAS Number:
84375-71-3
Molecular Formula:
C14H20O4
Molecular Weight:
252.3062
IUPAC Name:
hexyl 4-hydroxy-3-methoxybenzoate
InChI:
InChI=1S/C14H20O4/c1-3-4-5-6-9-18-14(16)11-7-8-12(15)13(10-11)17-2/h7-8,10,15H,3-6,9H2,1-2H3
InChI Key:
XMZOLZUIEQZXOB-UHFFFAOYSA-N
SMILES:
CCCCCCOC(=O)c1ccc(c(c1)OC)O
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.136g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
252.31g/mol
Monoisotopic Mass:
252.136g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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