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Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2014-10-08 15:55:06 UTC |
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Update Date | 2019-07-23 07:17:14 UTC |
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HMDB ID | HMDB0061814 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-(1-methylethenyl)-3-(1-methylethyl)-benzene |
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Description | 1-(1-methylethenyl)-3-(1-methylethyl)-benzene belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group. 1-(1-methylethenyl)-3-(1-methylethyl)-benzene is possibly neutral. |
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Structure | InChI=1S/C12H16/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-8,10H,1H2,2-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C12H16 |
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Average Molecular Weight | 160.2554 |
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Monoisotopic Molecular Weight | 160.125200512 |
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IUPAC Name | 1-(prop-1-en-2-yl)-3-(propan-2-yl)benzene |
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Traditional Name | 1-isopropyl-3-(prop-1-en-2-yl)benzene |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=CC=CC(=C1)C(C)=C |
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InChI Identifier | InChI=1S/C12H16/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-8,10H,1H2,2-4H3 |
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InChI Key | BDXXZCIRCYKRBT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenylpropenes |
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Direct Parent | Phenylpropenes |
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Alternative Parents | |
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Substituents | - Phenylpropene
- Phenylpropane
- Cumene
- Styrene
- Aromatic hydrocarbon
- Branched unsaturated hydrocarbon
- Cyclic olefin
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0292-3900000000-b90332a35933b4ffd2f8 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 10V, Positive-QTOF | splash10-03di-0900000000-155265d2f5ae6bffe86f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 20V, Positive-QTOF | splash10-03di-0900000000-0a0633f5e37e3d53cde6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 40V, Positive-QTOF | splash10-02ta-9700000000-2aae827d265343a3a22c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 10V, Negative-QTOF | splash10-0a4i-0900000000-ae3a6a8ded9cd4eb4542 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 20V, Negative-QTOF | splash10-0a4i-0900000000-921e90b3f97b324c0bc5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 40V, Negative-QTOF | splash10-0a4i-0900000000-51fc2cd4a9057acb0027 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 10V, Negative-QTOF | splash10-0a4i-0900000000-75ce28b41cba49d45f99 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 20V, Negative-QTOF | splash10-0a4i-0900000000-75ce28b41cba49d45f99 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 40V, Negative-QTOF | splash10-014l-9600000000-7f0ef91bd4bb9f978102 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 10V, Positive-QTOF | splash10-03xr-0900000000-3ed9bfdeba81502bf8de | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 20V, Positive-QTOF | splash10-014i-2900000000-ad7b98de342cb439bcbd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 40V, Positive-QTOF | splash10-056r-8900000000-348fd71fe01d25c9bc29 | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 136907 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Strobel G, Booth E, Schaible G, Mends MT, Sears J, Geary B: The Paleobiosphere: a novel device for the in vivo testing of hydrocarbon producing-utilizing microorganisms. Biotechnol Lett. 2013 Apr;35(4):539-52. doi: 10.1007/s10529-012-1123-0. Epub 2012 Dec 18. [PubMed:23247570 ]
- Howard A. Colvin, Kirkwood S. Cottman, Dane K. Parker, 'Functionalized monomers from 1-(1-isocyanato-1-methylethyl)-3- or 4-(1-methylethenyl) benzene.' U.S. Patent US4604439, issued November, 1946. [Link]
- Robert A. Smith, Dane K. Parker, Howard A. Colvin, Arthur H. Weinstein, Dennis B. Patterson, 'Preparation of polymers containing pendant isocyanate groups and derivatives thereof by emulsion copolymerization.' U.S. Patent US4694057, issued January, 1985. [Link]
- Howard A. Colvin, Kirkwood S. Cottman, Dane K. Parker, 'Functionalized monomers from 1-(1-isocyanato-1-methylethyl)-3 or 4-(1-methylethenyl) benzene.' U.S. Patent US4714772, issued May, 1963. [Link]
- Howard A. Colvin, Kirkwood S. Cottman, Dane K. Parker, 'Functionalized monomers from 1-(1-isocyanato-1-methlethyl)-3 or 4-(1-methylethenyl) benzene.' U.S. Patent US4853478, issued December, 1987. [Link]
- Anthony J. O'Lenick, Jr., Jeff K. Parkinson, 'Silicone polymers.' U.S. Patent US5120812, issued April, 1991. [Link]
- Howard A. Colvin, Kirkwood S. Cottman, Dane K. Parker, 'Functionalized monomers from 1-(1-isocyanato-1-methlethyl)-3 or 4-(1-methylethenyl) benzene.' U.S. Patent US5191083, issued December, 1984. [Link]
- Mitsuteru Mutsuda, Kenji Nakama, 'Polyacetal resin composition.' U.S. Patent US5767205, issued October, 1989. [Link]
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