Dioctylphthalate | C24H38O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CDAN
FormulaC24H38O4
IUPAC InChI Key
MQIUGAXCHLFZKX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
IUPAC Name
dioctyl benzene-1,2-dicarboxylate
Common NameDioctylphthalate
Canonical SMILES (Daylight)
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID613177
ChemSpider ID8043
ChEMBL ID 1409747
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time0:03:04 (hh:mm:ss)

Other conformers for this molecule (1-23 of 23)

Compare All Topologies (24)RMSD Matrix (24)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
612721 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
270032 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
365744 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
420662 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
422810 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
442678 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
600308 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
612159 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
612391 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
612644 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
612712 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
612716 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
613165 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
23310 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
365646 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
368313 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
421351 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
440253 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
458639 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
604646 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
612190 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
612636 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
612648 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB N/A Compare with
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Similar compounds (1-23 of 23)

Molid  Formula  Iupac  Atoms  Charge  Curation 
600308 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
442678 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
422810 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
613165 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
420662 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
612716 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
365744 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
612648 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
270032 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
612636 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
612190 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
604646 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
458639 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
440253 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
421351 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
612721 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
368313 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
612712 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
365646 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
612644 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
23310 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
612391 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
612159 C24H38O4 dioctyl benzene-1,2- ... 66 0 ATB
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