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Home  ›  1 Methyl 1 3 Cyclohexadiene

1 Methyl 1 3 Cyclohexadiene

Written By Thursday, October 20, 2022 Add Comment Edit
Record Information Version 5.0 Status Expected but not Quantified Creation Date 2012-09-11 17:49:35 UTC Update Engagement 2022-03-07 02:53:twenty UTC HMDB ID HMDB0032395 Secondary Accretion Numbers
  • HMDB32395
Metabolite Identification Common Proper noun 2-Methyl-one,3-cyclohexadiene Description 2-Methyl-1,3-cyclohexadiene, likewise known as ane,3-cyclohexadiene, 3-methyl or 4,five-dihydrotoluene, belongs to the grade of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. Based on a literature review very few manufactures have been published on ii-Methyl-1,iii-cyclohexadiene. Structure

Data?1563862258 

InChI=1S/C7H10/c1-seven-5-3-two-4-6-7/h3,5-6H,2,4H2,1H3
Synonyms
Value Source
1,three-Cyclohexadiene, iii-methyl HMDB
4,5-Dihydrotoluene HMDB
Chemical Formula C7H10 Boilerplate Molecular Weight 94.1543 Monoisotopic Molecular Weight 94.07825032 IUPAC Name 2-methylcyclohexa-1,3-diene Traditional Name 1,3-cyclohexadiene, two-methyl- CAS Registry Number 1489-57-2 SMILES

CC1=CCCC=C1

InChI Identifier

InChI=1S/C7H10/c1-vii-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3

InChI Fundamental XMWINMVFKPHMJB-UHFFFAOYSA-N Chemical Taxonomy Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic co-operative. Kingdom Organic compounds Super Grade Hydrocarbons Class Unsaturated hydrocarbons Sub Class Branched unsaturated hydrocarbons Direct Parent Branched unsaturated hydrocarbons Alternative Parents
  • Cyclic olefins
  • Unsaturated aliphatic hydrocarbons
Substituents
  • Branched unsaturated hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Aliphatic homomonocyclic compound
Molecular Framework Aliphatic homomonocyclic compounds External Descriptors Non Available Ontology Disposition

Source

    Exogenous

      Food

    Road of exposure

      Enteral

      • Ingestion
    Physical Properties Land Not Available Experimental Molecular Backdrop
    Holding Value Reference
    Melting Point Non Available Not Bachelor
    Boiling Bespeak Not Available Not Bachelor
    Water Solubility Not Bachelor Not Bachelor
    LogP Not Available Not Available
    Experimental Chromatographic Properties Not Available Predicted Molecular Properties
    Property Value Source
    H2o Solubility 1.36 m/Fifty ALOGPS
    logP 2.64 ALOGPS
    logP two.xix ChemAxon
    logS -1.viii ALOGPS
    Physiological Charge 0 ChemAxon
    Hydrogen Acceptor Count 0 ChemAxon
    Hydrogen Donor Count 0 ChemAxon
    Polar Surface Area 0 Ų ChemAxon
    Rotatable Bond Count 0 ChemAxon
    Refractivity 34.12 m³·mol⁻¹ ChemAxon
    Polarizability eleven.65 ų ChemAxon
    Number of Rings ane ChemAxon
    Bioavailability Yes ChemAxon
    Rule of Five Yes ChemAxon
    Ghose Filter No ChemAxon
    Veber's Rule Yes ChemAxon
    MDDR-like Rule No ChemAxon
    Predicted Chromatographic Properties

    Predicted Collision Cross Sections

    Predictor Adduct Blazon CCS Value (Åtwo) Reference
    DarkChem [Grand+H]+ 119.697 31661259
    DarkChem [Thou-H]- 113.261 31661259
    DeepCCS [M+H]+ 123.407 30932474
    DeepCCS [M-H]- 121.095 30932474
    DeepCCS [M-2H]- 157.096 30932474
    DeepCCS [Chiliad+Na]+ 131.747 30932474
    AllCCS [Thou+H]+ 116.0 32859911
    AllCCS [M+H-Water]+ 110.8 32859911
    AllCCS [Grand+NH4]+ 120.8 32859911
    AllCCS [M+Na]+ 122.2 32859911
    AllCCS [M-H]- 119.0 32859911
    AllCCS [Thousand+Na-2H]- 122.1 32859911
    AllCCS [M+HCOO]- 125.v 32859911

    Predicted Kovats Retention Indices

    Underivatized

    Metabolite SMILES Kovats RI Value Column Type Reference
    2-Methyl-ane,iii-cyclohexadiene CC1=CCCC=C1 920.9 Standard polar 33892256
    2-Methyl-1,three-cyclohexadiene CC1=CCCC=C1 767.four Standard non polar 33892256
    ii-Methyl-1,3-cyclohexadiene CC1=CCCC=C1 765.eight Semi standard non polar 33892256
    Spectra

    GC-MS Spectra

    Spectrum Blazon Description Splash Cardinal Deposition Date Source View
    Predicted GC-MS Predicted GC-MS Spectrum - ii-Methyl-one,iii-cyclohexadiene GC-MS (Non-derivatized) - 70eV, Positive splash10-002f-9000000000-f886241240b1847f12c3 2017-09-01 Wishart Lab View Spectrum
    Predicted GC-MS Predicted GC-MS Spectrum - 2-Methyl-1,3-cyclohexadiene GC-MS (Not-derivatized) - 70eV, Positive Not Available 2021-ten-12 Wishart Lab View Spectrum
    Predicted GC-MS Predicted GC-MS Spectrum - 2-Methyl-1,iii-cyclohexadiene GC-MS (Non-derivatized) - 70eV, Positive Not Available 2021-10-12 Wishart Lab View Spectrum

    MS/MS Spectra

    Spectrum Type Clarification Splash Primal Deposition Appointment Source View
    Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - ii-Methyl-1,3-cyclohexadiene 10V, Positive-QTOF splash10-0002-9000000000-e4983c6ca872918a26af 2016-08-03 Wishart Lab View Spectrum
    Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 2-Methyl-i,3-cyclohexadiene 20V, Positive-QTOF splash10-0002-9000000000-e863eda7ef66e4021f29 2016-08-03 Wishart Lab View Spectrum
    Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 40V, Positive-QTOF splash10-0uxu-9000000000-01038c7fd7ba78d1b7be 2016-08-03 Wishart Lab View Spectrum
    Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - ii-Methyl-i,three-cyclohexadiene 10V, Negative-QTOF splash10-0006-9000000000-4784b778e667d0154986 2016-08-03 Wishart Lab View Spectrum
    Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 20V, Negative-QTOF splash10-0006-9000000000-8fc563873258009109d4 2016-08-03 Wishart Lab View Spectrum
    Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - ii-Methyl-1,three-cyclohexadiene 40V, Negative-QTOF splash10-002f-9000000000-a4b0b42b2a93a970666a 2016-08-03 Wishart Lab View Spectrum
    Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 2-Methyl-1,iii-cyclohexadiene 10V, Negative-QTOF splash10-0006-9000000000-d178ff5be0fbf29c8c77 2021-09-24 Wishart Lab View Spectrum
    Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - two-Methyl-ane,3-cyclohexadiene 20V, Negative-QTOF splash10-0006-9000000000-9ee025f49e23576d9ed4 2021-09-24 Wishart Lab View Spectrum
    Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - two-Methyl-one,3-cyclohexadiene 40V, Negative-QTOF splash10-0006-9000000000-dd0ef492d40b25e695ce 2021-09-24 Wishart Lab View Spectrum
    Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - two-Methyl-1,3-cyclohexadiene 10V, Positive-QTOF splash10-0002-9000000000-b90d8e8ca3bbbb14068c 2021-09-24 Wishart Lab View Spectrum
    Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 20V, Positive-QTOF splash10-004m-9000000000-3806ae4a035f8dac057c 2021-09-24 Wishart Lab View Spectrum
    Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 40V, Positive-QTOF splash10-0fb9-9000000000-75d5a2825ba84f979cfa 2021-09-24 Wishart Lab View Spectrum

    NMR Spectra

    Spectrum Type Description Deposition Date Source View
    Predicted 1D NMR 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR aneH NMR Spectrum (1D, 100 MHz, D2O, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR thirteenC NMR Spectrum (1D, 1000 MHz, DiiO, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR 1H NMR Spectrum (1D, 1000 MHz, DtwoO, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR thirteenC NMR Spectrum (1D, 200 MHz, D2O, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR iH NMR Spectrum (1D, 200 MHz, DiiO, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR xiiiC NMR Spectrum (1D, 300 MHz, D2O, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR 13C NMR Spectrum (1D, 400 MHz, DiiO, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR iH NMR Spectrum (1D, 400 MHz, DiiO, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR iH NMR Spectrum (1D, 600 MHz, D2O, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR 13C NMR Spectrum (1D, 700 MHz, DtwoO, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR 1H NMR Spectrum (1D, 700 MHz, DtwoO, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR 1H NMR Spectrum (1D, 800 MHz, DtwoO, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR 13C NMR Spectrum (1D, 900 MHz, DtwoO, predicted) 2021-09-25 Wishart Lab View Spectrum
    Predicted 1D NMR oneH NMR Spectrum (1D, 900 MHz, D2O, predicted) 2021-09-25 Wishart Lab View Spectrum
    Biological Properties Cellular Locations
    • Membrane
    Biospecimen Locations Not Bachelor Tissue Locations Non Available Pathways Normal Concentrations Not Available Abnormal Concentrations Not Available Associated Disorders and Diseases Disease References None Associated OMIM IDs None External Links DrugBank ID Non Bachelor Phenol Explorer Compound ID Not Available FooDB ID FDB009823 KNApSAcK ID Not Bachelor Chemspider ID 66519 KEGG Compound ID Not Available BioCyc ID Not Available BiGG ID Not Bachelor Wikipedia Link Non Available METLIN ID Non Bachelor PubChem Chemical compound 73885 PDB ID Not Available ChEBI ID Not Available Food Biomarker Ontology Not Available VMH ID Not Available MarkerDB ID Not Bachelor Expert Scents ID Not Available References Synthesis Reference Non Available Material Safe Data Sail (MSDS) Not Bachelor Full general References
    1. (). EAFUS: Everything Added to Food in the U.s... .

    1 Methyl 1 3 Cyclohexadiene,

    Source: https://hmdb.ca/metabolites/HMDB32395

    Posted by: pierrewasell.blogspot.com

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