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1240-18-2 | 1,2-Benzenedicarboxylic acid, 1-pentyl 2-(phenylmethyl) ester
CAS No: 1240-18-2 Catalog No: AG000LDZ MDL No:
Product Description
Catalog Number:
AG000LDZ
Chemical Name:
1,2-Benzenedicarboxylic acid, 1-pentyl 2-(phenylmethyl) ester
CAS Number:
1240-18-2
Molecular Formula:
C20H22O4
Molecular Weight:
326.3863
IUPAC Name:
3-benzyl-4-pentylphthalate
InChI:
InChI=1S/C20H22O4/c1-2-3-5-10-15-11-12-16(19(21)22)18(20(23)24)17(15)13-14-8-6-4-7-9-14/h4,6-9,11-12H,2-3,5,10,13H2,1H3,(H,21,22)(H,23,24)/p-2
InChI Key:
HMEZGAOEAKNASW-UHFFFAOYSA-L
SMILES:
CCCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
Properties
Complexity:
403
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.136g/mol
Formal Charge:
-2
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
324.376g/mol
Monoisotopic Mass:
324.136g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
80.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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