Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:05 UTC |
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Update date | 2020-09-17 15:35:00 UTC |
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Primary ID | FDB012268 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Isopropylbenzene |
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Description | Cumene or Isopropylbenzene, also known as 2-phenylpropane or cumol, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. It is a constituent of crude oil and refined fuels. It is a flammable colorless liquid that has a boiling point of 152 °C. Cumene is produced commercially by Friedel–Crafts alkylation of benzene with propylene. Nearly all the cumene that is produced as a pure compound on an industrial scale is converted to cumene hydroperoxide, which is an intermediate in the synthesis of other industrially important chemicals such as phenol and acetone. Isopropylbenzene is also found naturally in many plant foods, such as ceylon cinnamon, herbs and spices, cumin, and ginger. |
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CAS Number | 98-82-8 |
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Structure | |
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Synonyms | Synonym | Source |
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(1-Methylethyl)benzene | ChEBI | 2-Phenylpropane | ChEBI | Cumol | MeSH | (1-Methylethyl)-benzene | HMDB | (1-Methylethyl)benzene (cumene) | HMDB | (Methylethyl)benzene | HMDB | (Propan-2-yl)benzene | HMDB | 1-Methylethyl-benzene | HMDB | 1-Methylethylbenzene, 9ci | HMDB | 2-Fenilpropano | HMDB | 2-Fenyl-propaan | HMDB | 2-Phenyl-propane | HMDB | Benzene, (1-methylethyl)-, oxidized, polyphenyl residues | HMDB | Benzene, (1-methylethyl)-, oxidized, sulfurized by-products | HMDB | Benzene, isopropyl | HMDB | Benzene,isopropyl cumol | HMDB | Cumeen | HMDB | Cumene | HMDB | CUMENE (cumene hydroperoxide (80-15-9)) | HMDB | I-propyl-benzene | HMDB | I-propylbenzene | HMDB | iso-Propylbenzene (cumene) | HMDB | Isopropilbenzene | HMDB | Isopropyl-benzene | HMDB | Isopropyl-benzol | HMDB | Isopropylbenzeen | HMDB | Isopropylbenzen | HMDB | Isopropylbenzol | HMDB | Oxidized cumene polyphenyl residues | HMDB | Phenol bottoms | HMDB | Polyphenyl residue | HMDB | Propane, 2-phenyl | HMDB | Sulfurized by-product OF cumene oxidation | HMDB | Isopropylbenzene | ChEBI | (1-methylethyl)benzene (cumene) | biospider | (methylethyl)benzene | biospider | (propan-2-yl)benzene | biospider | 1-Methylethylbenzene, 9CI | db_source | Benzene, (1-methylethyl)- | biospider | Benzene, 1-methylethyl- | biospider | Benzene, I-propyl- | biospider | Benzene, isopropyl- | biospider | CUMENE (CUMENE HYDROPEROXIDE (80-15-9)) | biospider | Iso-propylbenzene (cumene) | biospider | Isopropyl-benzol(german) | biospider | Isopropylbenzene [UN1918] [Flammable liquid] | biospider | Propane, 2-phenyl- | biospider | Sulfurized BY-product of cumene oxidation | biospider |
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Predicted Properties | |
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Chemical Formula | C9H12 |
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IUPAC name | (propan-2-yl)benzene |
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InChI Identifier | InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3 |
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InChI Key | RWGFKTVRMDUZSP-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C1=CC=CC=C1 |
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Average Molecular Weight | 120.1916 |
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Monoisotopic Molecular Weight | 120.093900384 |
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Classification |
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Description | Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. |
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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 | Cumenes |
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Direct Parent | Cumenes |
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Alternative Parents | |
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Substituents | - Phenylpropane
- Cumene
- Aromatic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Environmental role: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 89.94%; H 10.06% | DFC |
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Melting Point | Mp -96.9° | DFC |
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Boiling Point | Bp 152-153° | DFC |
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Experimental Water Solubility | 0.0613 mg/mL at 25 oC | SANEMASA,I et al. (1982) |
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Experimental logP | 3.66 | HANSCH,C ET AL. (1995) |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | d204 0.86 | DFC |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0a4i-7900000000-34bd38a75dcd3bb2fb0e | 2014-09-20 | View Spectrum | GC-MS | Isopropylbenzene, non-derivatized, GC-MS Spectrum | splash10-0a4i-5900000000-d7826e94822da05cb9c2 | Spectrum | GC-MS | Isopropylbenzene, non-derivatized, GC-MS Spectrum | splash10-0a4i-5900000000-656039b1dd961fda4904 | Spectrum | GC-MS | Isopropylbenzene, non-derivatized, GC-MS Spectrum | splash10-0a4i-5900000000-b19bd34b1ebead05ac65 | Spectrum | GC-MS | Isopropylbenzene, non-derivatized, GC-MS Spectrum | splash10-0a4i-1900000000-97ac180f6d1c8c215ca1 | Spectrum | GC-MS | Isopropylbenzene, non-derivatized, GC-MS Spectrum | splash10-05fr-2900000000-39c80e40c5435cf05394 | Spectrum | GC-MS | Isopropylbenzene, non-derivatized, GC-MS Spectrum | splash10-0a4i-5900000000-d7826e94822da05cb9c2 | Spectrum | GC-MS | Isopropylbenzene, non-derivatized, GC-MS Spectrum | splash10-0a4i-5900000000-656039b1dd961fda4904 | Spectrum | GC-MS | Isopropylbenzene, non-derivatized, GC-MS Spectrum | splash10-0a4i-5900000000-b19bd34b1ebead05ac65 | Spectrum | GC-MS | Isopropylbenzene, non-derivatized, GC-MS Spectrum | splash10-0a4i-1900000000-97ac180f6d1c8c215ca1 | Spectrum | GC-MS | Isopropylbenzene, non-derivatized, GC-MS Spectrum | splash10-05fr-2900000000-39c80e40c5435cf05394 | Spectrum | Predicted GC-MS | Isopropylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-9800000000-4282a3b73324784a4088 | Spectrum | Predicted GC-MS | Isopropylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-de6900b5ecae080c15b2 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-2900000000-280ab4235a4dffc8044f | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pi3-9400000000-58e470689f0010348e80 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-8bb4d370a97717061754 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-92886075d0b76e117cc7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-5900000000-375849fd3939bf16ab91 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dl-7900000000-835f64dfcaef3b8ebf30 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004l-9300000000-278676596fcf4bda2bb5 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9000000000-557a5342da32a2dd8a61 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-794ffb5dd5f7d8f3ef50 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-28d8a72cb103dbe31379 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9100000000-b5563824f402728d2a26 | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 7128 |
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ChEMBL ID | CHEMBL1398949 |
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KEGG Compound ID | C14396 |
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Pubchem Compound ID | 7406 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 34656 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB34029 |
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CRC / DFC (Dictionary of Food Compounds) ID | HFN88-Y:HFN88-Y |
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EAFUS ID | Not Available |
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Dr. Duke ID | CUMENE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Isopropylbenzene |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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narcotic | 35482 | A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood. | DUKE |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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