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15786-00-2 | 1,4-Benzenedicarboxylic acid, 1-octyl ester
CAS No: 15786-00-2 Catalog No: AG001PS8 MDL No:
Product Description
Catalog Number:
AG001PS8
Chemical Name:
1,4-Benzenedicarboxylic acid, 1-octyl ester
CAS Number:
15786-00-2
Molecular Formula:
C16H21O4-
Molecular Weight:
277.3355
IUPAC Name:
4-octoxycarbonylbenzoate
InChI:
InChI=1S/C16H22O4/c1-2-3-4-5-6-7-12-20-16(19)14-10-8-13(9-11-14)15(17)18/h8-11H,2-7,12H2,1H3,(H,17,18)/p-1
InChI Key:
DVIQCYKDAVBCKR-UHFFFAOYSA-M
SMILES:
CCCCCCCCOC(=O)c1ccc(cc1)C(=O)[O-]
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.144g/mol
Formal Charge:
-1
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
277.34g/mol
Monoisotopic Mass:
277.144g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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