Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:12 UTC |
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Update date | 2020-09-17 15:35:34 UTC |
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Primary ID | FDB016032 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-Isopropyl-2-methylbenzene |
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Description | 1-Isopropyl-2-methylbenzene also known as o-Cymene, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. o-Cymene is an organic compound classified as an aromatic hydrocarbon. Its structure consists of a benzene ring ortho-substituted with a methyl group and an isopropyl group. It is a flammable colorless liquid which is nearly insoluble in water but soluble in organic solvents. o-Cymene has been detected, but not quantified in citrus. o- In addition to o-cymene, there are two other geometric isomers called m-cymene, in which the alkyl groups are meta-substituted, and p-cymene, in which they are para-substituted. p-Cymene is the most common and only natural isomer. The three isomers form the group of cymenes. Cymenes can be produced by alkylation of toluene with propylene (https://doi.org/10.1002/14356007.a13_227). |
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CAS Number | 527-84-4 |
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Structure | |
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Synonyms | Synonym | Source |
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1-(1-Methylethyl)-2-methylbenzene | HMDB | 1-Methyl,2-N-isopropylbenzene | HMDB | 1-Methyl-2-(1-methylethyl)-benzene | HMDB | 1-Methyl-2-(1-methylethyl)benzene, 9ci | HMDB | 1-Methyl-2-isopropylbenzene | HMDB | 1-Methyl-2-isopropylbenzol | HMDB | 2-Isopropyltoluene | HMDB | Cymene, ortho | HMDB | O-Cymene | HMDB | O-Cymol | HMDB | O-Isopropyltoluene | HMDB | O-Mentha-1,3,5-triene | HMDB | Ortho-cymene | HMDB | Ortho-cymol | HMDB | 1-(1-methylethyl)-2-methylbenzene | biospider | 1-Methyl-2-(1-methylethyl)benzene, 9CI | db_source | 1-methyl,2-n-isopropylbenzene | biospider | Benzene, 1-methyl-2-(1-methylethyl)- | biospider | o-Cymene | db_source | o-Cymol | biospider | o-Isopropyltoluene | db_source | o-Mentha-1,3,5-triene | db_source |
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Predicted Properties | |
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Chemical Formula | C10H14 |
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IUPAC name | 1-methyl-2-(propan-2-yl)benzene |
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InChI Identifier | InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3 |
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InChI Key | WWRCMNKATXZARA-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C1=CC=CC=C1C |
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Average Molecular Weight | 134.2182 |
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Monoisotopic Molecular Weight | 134.109550448 |
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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
- Toluene
- Aromatic hydrocarbon
- Unsaturated hydrocarbon
- 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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Disposition | Route of exposure: Source: Biological location: |
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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 89.49%; H 10.51% | DFC |
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Melting Point | Mp -71.54° | DFC |
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Boiling Point | Bp 178.15° | DFC |
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Experimental Water Solubility | 0.0233 mg/mL at 25 oC | OKOUCHI,S et al. (1992) |
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Experimental logP | 4.38 | SHERBLOM,PM & EGANHOUSE,RP (1988) |
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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 | Not Available | |
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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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GC-MS | 1-Isopropyl-2-methylbenzene, non-derivatized, GC-MS Spectrum | splash10-000f-4900000000-9e95146a0a21b765a8c3 | Spectrum | GC-MS | 1-Isopropyl-2-methylbenzene, non-derivatized, GC-MS Spectrum | splash10-000f-4900000000-9e95146a0a21b765a8c3 | Spectrum | Predicted GC-MS | 1-Isopropyl-2-methylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014l-9800000000-90eced199b00356905aa | 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 | splash10-000i-0900000000-6b98b0d90b15565d72ae | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-2900000000-88d6444d760c61b2e23a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gbc-9500000000-0280fe47fac120092895 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-e9eba9504e8c693c8893 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-d8e1d54b671cb752329c | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00lu-4900000000-4c3e3b6a13cd7c3016ae | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 10253 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 10703 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB37050 |
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CRC / DFC (Dictionary of Food Compounds) ID | KMC92-W:KMC92-W |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00010974 |
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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 | Not Available |
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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 | Not Available |
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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 | |
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