Dataset

butyl acrylate.cosy

This dataset contains NMR spectra obtained for the sample -butyl acrylate date: 2006-02-21T14:47:00.000Z isFt: true name: butyl acrylate/10 phc0: 153.7297 phc1: -4 type: NMR Spectrum DECIM: 16 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, XWIN-NMR Version 3.6 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00031467867742871445 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z855801/0014 experiment: 1d temperature: 300 spectrumSize: 32768 baseFrequency: 600.13 fieldStrength: 14.095010340939984 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 20.6224671252908 numberOfPoints: 65536 relaxationTime: 2 acquisitionTime: 2.6476140000000057 frequencyOffset: 3706.0484139601613 originFrequency: 600.133706048414 pulseStrength90: 29411.764705882353 experimentNumber: 10 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 0 date: 2006-02-21T15:14:08.000Z isFt: false name: butyl acrylate/11 phc0: -69.7384 phc1: -66.6001 type: NMR FID DECIM: 4 aqMod: 1 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000013900000000000008 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z855801/0014 experiment: 1d temperature: 300 spectrumSize: 32768 baseFrequency: 150.902809 digitalFilter: 66.625 fieldStrength: 14.092007892665164 numberOfScans: 8192 pulseSequence: zgpg30 spectralWidth: 238.349614631325 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00005560000000000003 frequencyOffset: 15089.806853012533 originFrequency: 150.917898806853 pulseStrength90: 18656.716417910447 experimentNumber: 11 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 0 isFt: false name: butyl acrylate/12 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 32,1 aqMod: 3,2 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12,0 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00011120000000000006 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z855801/0014, experiment: cosy temperature: 300,300 spectrumSize: 1024,1024 baseFrequency: 600.13,600.13 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 16,16 pulseSequence: cosygpqf,mlevtp spectralWidth: 7.49235686957435,7.49235686957435 numberOfPoints: 8 relaxationTime: 1.388178 acquisitionTime: 0.0007784000000000004 frequencyOffset: 1968.6142079535784,1968.6142079535784 originFrequency: 600.131968614208,600.131968614208 pulseStrength90: 29411.764705882353 experimentNumber: 12 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3 isFt: false name: butyl acrylate/13 phc0: 286.6095,0 phc1: -16.2,0 type: NMR FID DECIM: 32,1 aqMod: 3,2 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12,0 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00011120000000000006 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z855801/0014,09 experiment: hsqc temperature: 300,300 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 64,16 pulseSequence: hsqcedetgp,hxco spectralWidth: 7.49235686957435,165.657191919706 numberOfPoints: 8 relaxationTime: 1.450029 acquisitionTime: 0.0007784000000000004 frequencyOffset: 1968.6142079535784,11254.617096000175 originFrequency: 600.131968614208,150.914063617096 pulseStrength90: 29411.764705882353 experimentNumber: 13 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3
SMILES C=CC(=O)OCCCC
InChI Key CQEYYJKEWSMYFG-UHFFFAOYSA-N
Molecular Formula C7H12O2
Exact Mass 128.170 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p73.s602.d3207
License URL https://creativecommons.org/licenses/by-sa/4.0/legalcode
Source https://nmrxiv.org/D3207
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-24 15:27:59
Related Molecule
  • butyl prop-2-enoate
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm PATXI 1H/D-13C/15N Z-GRD Z855801/0014 , None

    Temperature : [300, 300] K

    irradiation frequency : 600.13 MHz , 600.13 MHz

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : [16, 16] scans

    nuclear magnetic resonance pulse sequence : cosygpqf , mlevtp

    Spectral Width : 7.49235686957435 , 7.49235686957435

    number of data points : 8 points

    relaxation time measurement : 1.388178 seconds

    Data-Source Molecule ID Data-Source
    3245 ChEBI
    CHEMBL1546388 ChEMBL
    C10921 KEGG Ligand
    DTXSID6024676 EPA CompTox Dashboard
    N-BUTYL ACRYLATE rxnorm
    J2.535F Nikkaji
    QAZYEV CCDC
    HMDB0249474 Human Metabolome Database
    ZINC000001532055 ZINC
    CB4328249 ChemicalBook
    8846 PubChem
    60004995 NMRShiftDB
    474904 eMolecules
    705NM8U35V FDA SRS
    110866-53-0 ACToR
    15066175 PubChem: Thomson Pharma
    141-32-2 ACToR
    126492-54-4 ACToR
    CB6100980 ChemicalBook
    MCULE-6944090543 Mcule
    SCHEMBL15037 SureChEMBL
    The data in this table is sourced from UniChem at EBI.