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117-83-9 | 1,2-Benzenedicarboxylic acid, 1,2-bis(2-butoxyethyl) ester
CAS No: 117-83-9 Catalog No: AG000DI5 MDL No:MFCD00048781
Product Description
Catalog Number:
AG000DI5
Chemical Name:
1,2-Benzenedicarboxylic acid, 1,2-bis(2-butoxyethyl) ester
CAS Number:
117-83-9
Molecular Formula:
C20H30O6
Molecular Weight:
366.4486
MDL Number:
MFCD00048781
IUPAC Name:
bis(2-butoxyethyl) benzene-1,2-dicarboxylate
InChI:
InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3
InChI Key:
CMCJNODIWQEOAI-UHFFFAOYSA-N
SMILES:
CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC
EC Number:
204-213-1
UNII:
N3MI1R200O
NSC Number:
4840
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
366.204g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
366.454g/mol
Monoisotopic Mass:
366.204g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
71.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
Literature
| Title | Journal |
|---|---|
| Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods. | Journal of molecular graphics & modelling 20061101 |
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