2-Butoxyethanol | C6H14O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QB9I
FormulaC6H14O2
IUPAC InChI Key
POAOYUHQDCAZBD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3
IUPAC Name
2-Butoxyethanol
Common Name2-Butoxyethanol
Canonical SMILES (Daylight)
CCCCOCCO
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID27163
ChemSpider ID13836399
ChEMBL ID 284588
Visibility Public
Molecule Tags alcohol I alkane ATB3.0 validation Boulanger et al. Dodda et al. ether Gerber Mobley et al.

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:15:11 (hh:mm:ss)

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