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848131-14-6 | 1,2-Benzenedicarboxylic acid, mono(4-methylpentyl) ester
CAS No: 848131-14-6 Catalog No: AG004QXF MDL No:
Product Description
Catalog Number:
AG004QXF
Chemical Name:
1,2-Benzenedicarboxylic acid, mono(4-methylpentyl) ester
CAS Number:
848131-14-6
Molecular Formula:
C14H17O4-
Molecular Weight:
249.2824
IUPAC Name:
2-(4-methylpentoxycarbonyl)benzoate
InChI:
InChI=1S/C14H18O4/c1-10(2)6-5-9-18-14(17)12-8-4-3-7-11(12)13(15)16/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,15,16)/p-1
InChI Key:
MDMTZTUAKMYYBP-UHFFFAOYSA-M
SMILES:
CC(CCCOC(=O)c1ccccc1C(=O)[O-])C
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.113g/mol
Formal Charge:
-1
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.286g/mol
Monoisotopic Mass:
249.113g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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