Dibutylphthalate | C16H22O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F87U
FormulaC16H22O4
IUPAC InChI Key
DOIRQSBPFJWKBE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
IUPAC Name
dibutyl benzene-1,2-dicarboxylate
Common NameDibutylphthalate
Canonical SMILES (Daylight)
CCCCOC(=O)c1ccccc1C(=O)OCCCC
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID613167
ChemSpider ID13837319
ChEMBL ID 272485
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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Current Processing StateCompleted
Total Processing Time5:32:30 (hh:mm:ss)

Other conformers for this molecule (1-30 of 30)

Compare All Topologies (31)RMSD Matrix (31)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
251037 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -9.227 Compare with
612826 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -18.614 Compare with
359951 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -2.274 Compare with
612882 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -23.918 Compare with
599539 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -0.113 Compare with
612884 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -22.938 Compare with
604643 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -8.209 Compare with
612908 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -2.740 Compare with
612640 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -29.948 Compare with
613186 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -24.130 Compare with
612650 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -23.476 Compare with
613190 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -23.370 Compare with
612713 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -28.614 Compare with
612774 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -23.391 Compare with
36838 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -31.384 Compare with
612809 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -25.743 Compare with
268378 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB 2.267 Compare with
612827 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -25.262 Compare with
365737 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB 3.243 Compare with
612883 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -22.938 Compare with
600305 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -7.288 Compare with
612900 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -25.359 Compare with
612153 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -30.563 Compare with
613181 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -30.635 Compare with
612646 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -28.097 Compare with
613188 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -27.069 Compare with
612711 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -29.634 Compare with
613202 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -29.885 Compare with
612773 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -26.328 Compare with
612807 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB -30.732 Compare with
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Similar compounds (1-31 of 31)

Molid  Formula  Iupac  Atoms  Charge  Curation 
251037 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
612774 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
612713 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
613190 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
612650 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
613186 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
612640 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
612908 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
604643 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
612884 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
599539 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
612882 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
365737 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
612826 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
268378 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
612807 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
36838 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
612773 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
613202 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
612711 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
613188 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
612646 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
613181 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
612153 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
612900 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
600305 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
612883 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
612827 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
359951 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
612809 C16H22O4 dibutyl benzene-1,2- ... 42 0 ATB
599538 C16O4 - 20 0 Error
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