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82975-96-0 | 1,2-Benzenedicarboxylic acid, mono(2-ethyl-6-hydroxyhexyl) ester
CAS No: 82975-96-0 Catalog No: AG0053TH MDL No:
Product Description
Catalog Number:
AG0053TH
Chemical Name:
1,2-Benzenedicarboxylic acid, mono(2-ethyl-6-hydroxyhexyl) ester
CAS Number:
82975-96-0
Molecular Formula:
C16H21O5-
Molecular Weight:
293.3349
IUPAC Name:
2-(2-ethyl-6-hydroxyhexoxy)carbonylbenzoate
InChI:
InChI=1S/C16H22O5/c1-2-12(7-5-6-10-17)11-21-16(20)14-9-4-3-8-13(14)15(18)19/h3-4,8-9,12,17H,2,5-7,10-11H2,1H3,(H,18,19)/p-1
InChI Key:
ANOICBHTCMIFJZ-UHFFFAOYSA-M
SMILES:
OCCCCC(COC(=O)c1ccccc1C(=O)[O-])CC
Properties
Complexity:
323
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
293.139g/mol
Formal Charge:
-1
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
293.339g/mol
Monoisotopic Mass:
293.139g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
86.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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