4-(2-Hydroxyethoxy)benzaldehyde | C9H10O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K91O
FormulaC9H10O3
IUPAC InChI Key
VCDGTEZSUNFOKA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H10O3/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4,7,10H,5-6H2
IUPAC Name
4-(2-hydroxyethoxy)benzaldehyde
Common Name4-(2-Hydroxyethoxy)benzaldehyde
Canonical SMILES (Daylight)
OCCOc1ccc(cc1)C=O
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID56353
ChemSpider ID80474
ChEMBL ID 574227
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time6:58:27 (hh:mm:ss)

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