(R)-(+)-alpha-Terpineol | C10H18O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)Y92P
FormulaC10H18O
IUPAC InChI Key
WUOACPNHFRMFPN-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1
IUPAC Name
2-[(1R)-4-methyl-1-cyclohex-3-enyl]propan-2-ol
Common Name(R)-(+)-alpha-Terpineol
Canonical SMILES (Daylight)
CC1=CC[C@@H](CC1)C(O)(C)C
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID24586
ChemSpider ID390927
ChEMBL ID 449810
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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 Time6:09:11 (hh:mm:ss)

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