Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:25:19 UTC |
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Update Date | 2021-09-26 22:53:46 UTC |
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HMDB ID | HMDB0245342 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,2,4-Trimethylpentane |
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Description | 2,2,4-Trimethylpentane, also known as (CH3)2chch2c(CH3)3 or iso-octane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Based on a literature review a significant number of articles have been published on 2,2,4-Trimethylpentane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2,4-trimethylpentane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2,4-Trimethylpentane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3 |
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Synonyms | Value | Source |
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(CH3)2chch2c(CH3)3 | ChEBI | Iso-octane | ChEBI | Isobutyltrimethylmethane | ChEBI | Isooctane | MeSH |
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Chemical Formula | C8H18 |
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Average Molecular Weight | 114.2285 |
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Monoisotopic Molecular Weight | 114.140850576 |
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IUPAC Name | 2,2,4-trimethylpentane |
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Traditional Name | isooctane |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(C)(C)C |
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InChI Identifier | InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3 |
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InChI Key | NHTMVDHEPJAVLT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. |
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Kingdom | Organic compounds |
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Super Class | Hydrocarbons |
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Class | Saturated hydrocarbons |
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Sub Class | Alkanes |
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Direct Parent | Branched alkanes |
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Alternative Parents | Not Available |
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Substituents | - Branched alkane
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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 | |
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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 - 2,2,4-Trimethylpentane GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9000000000-65e84c840b2a17a18d99 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2,4-Trimethylpentane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0a4i-9000000000-f08ccc9324e967cfe09d | 2014-09-20 | Not Available | 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 - 2,2,4-Trimethylpentane 10V, Positive-QTOF | splash10-014i-1900000000-df9c4228348c0e60b3f7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 20V, Positive-QTOF | splash10-014i-3900000000-5ed02e962691f66db928 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 40V, Positive-QTOF | splash10-0535-9100000000-af8307b1fd7610d90d06 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 10V, Negative-QTOF | splash10-03di-0900000000-6c2521ef3e59b3971ff7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 20V, Negative-QTOF | splash10-03di-0900000000-13e99ac19c0edb2650bb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 40V, Negative-QTOF | splash10-01ot-9400000000-ba54ddd5172bbd0c6b0c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 10V, Positive-QTOF | splash10-0a4i-9100000000-a44cda83dadb2ef5e219 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 20V, Positive-QTOF | splash10-0a4i-9000000000-676359e5663d0f064512 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 40V, Positive-QTOF | splash10-052f-9000000000-a1867ea2ac238d797eaf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 10V, Negative-QTOF | splash10-03di-0900000000-e85376f8875d5d8518a4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 20V, Negative-QTOF | splash10-03di-0900000000-5ce0855e0a2d6a0dca8f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 40V, Negative-QTOF | splash10-03di-4900000000-efd4594924a365acbe63 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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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Blood | Detected but not Quantified | Not Quantified | Not Specified | 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 | 10445 |
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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 | Isooctane |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | 62805 |
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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 | rw1159291 |
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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 | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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