Commercial access is available by licence or collaborative agreement. 8 6 PPM A) propylamine B) methyl propionate C) propanamide D) 2-pentanol E) propanoic acid Get more help from Chegg Get 1:1 help now from expert Chemistry tutors Compare All Topologies (2)RMSD Matrix (2). If you believe there is something wrong with this topology please use the form below to flag the molecule for the attention of the MD Group. The Automated Topology Builder (ATB) and Repository has been developed and is currently maintained with support from the University of Queensland (UQ), the Australian Research Council (ARC) and the Queensland Cyber Infrastructure Foundation (QCIF). Someone will have a look at this topology shortly. Access to the ATB is provided free to academic users from publically funded teaching or research institutions. 2-Pentanol, also known as Pentan-2-ol or sec-amyl alcohol, is an organic chemical compound used as an intermediate and a solvent in manufacturing other chemicals. Use the button above to use OFraMP fragment-based charge assignment. Ungraded products supplied by Spectrum are indicative of a grade suitable Find chemicals information N-Methyl-2-pyrrolidone at guidechem, professional and easy to use. Force constant are calculated from the QM potential. Guidechem provides N-Methyl-2-pyrrolidone chemical database query, including CAS registy number 872-50-4, N-Methyl-2-pyrrolidone MSDS (Material Safety Data Sheet), nature, English name, manufacturer, function/use, molecular weight, density, boiling point, melting point, structural formula, etc. The Automated Topology Builder (ATB) and Repository is intended to facilitate the development of molecular force fields for Molecular Dynamics or Monte Carlo simulations of biomolecular systems. No charge assignments available. Applications include the study of biomolecule:ligand complexes, free energy calculations, structure-based drug design and refinement of x-ray crystal complexes. Structure for 1-Bromopropane. Figure 6. Parties interested in commercial licencing or other arrangements should contact Prof Alan E. Mark at the address provided at the bottom of the page. The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis. ChemicalBook Provide2-Pentanone(107-87-9) 1H NMR,IR2,MS,IR3,IR1,1H NMR,Raman,ESR,13C NMR,Spectrum Use of the ATB by other parties, or academic users wishing to restrict the access of others to specific molecules, is considered to be commercial in nature. Access to this feature is currently restricted. 2-methyl-2-pentanol-4-one. CAS No: 123-42-2; Molecular Weight: 116.15828; Molecular Formula:C 6 H 12 O 2; Boiling Point:166℃ Melting Point:-42.8℃ Properties Safety and Handling Reach Info MSDS NMR Spectrum Synthesis Route Precursor and Product Computational chemical data 152 Suppliers For queries regarding the ATB, please contact: InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m1/s1, Biochemical and Biophysical Systems Group, LLNL. Service Tel: +86-571-87759741, Marketing Tel: +86-571-89739798 skype, Copyright©2010-2020 Guidechem 浙B2-20090288-37. Applications include the study of biomolecule:ligand complexes, free energy calculations, structure-based drug design and refinement of x-ray crystal complexes. Androstan-3-one,17-hydroxy-2-(hydroxymethylene)-17-methyl-, (5a,17b)-, Cyclopenta[5,6]naphtho[1,2-c]pyran-2(1H)-one,tetradecahydro-7-hydroxy-4a,6a,7-trimethyl-, (4aS,4bS,6aS,7S,9aS,9bR,11aS)-, 2-Thiophenecarboxamide,5-chloro-N-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-, Acetamide,N-[[(5S)-3-[3-fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]-, 2-Pyridinecarboxamide,4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-, 9H-Purin-6-amine,9-b-D-arabinofuranosyl-2-fluoro-, 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, dimethyl ester. Figure 8 shows the structure of the products from the reaction, 2-bromopentane (top) and 3-bromopentane (bottom) with the corresponding letters to the spectrum. New parameters are created when no suitable parameters exists. 2) The NMR spectrum shown below best matches which of the following compounds? The Automated Topology Builder (ATB) and Repository is intended to facilitate the development of molecular force fields for Molecular Dynamics or Monte Carlo simulations of biomolecular systems. Access for academic use is conditional on: i) any molecule submitted to the ATB being made publically available and ii) the source of any material downloaded from the ATB being appropriately acknowledged in any publications or other forms in which research using this material is disseminated. Thank you for your feedback. Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. Figure 7 shows the NMR spectrum for 2-pentanol, and its peaks are labeled to show the splitting pattern to 2-bromopentane and 3-bromopentane. You may or may not leave your name to let the admin get back to you.