Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-10 22:24:48 UTC |
---|
Update Date | 2021-09-26 22:53:45 UTC |
---|
HMDB ID | HMDB0245332 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 2,2-Dimethylbutane |
---|
Description | 2,2-Dimethylbutane 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 very few articles have been published on 2,2-Dimethylbutane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2-dimethylbutane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2-Dimethylbutane 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. |
---|
Structure | InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3 |
---|
Synonyms | Value | Source |
---|
22-Dimethylbutane | ChEMBL | 22-Dimethyl-butane | ChEMBL |
|
---|
Chemical Formula | C6H14 |
---|
Average Molecular Weight | 86.1754 |
---|
Monoisotopic Molecular Weight | 86.109550448 |
---|
IUPAC Name | 2,2-dimethylbutane |
---|
Traditional Name | 2,2-dimethylbutane |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC(C)(C)C |
---|
InChI Identifier | InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3 |
---|
InChI Key | HNRMPXKDFBEGFZ-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. |
---|
Kingdom | Organic compounds |
---|
Super Class | Hydrocarbons |
---|
Class | Saturated hydrocarbons |
---|
Sub Class | Alkanes |
---|
Direct Parent | Branched alkanes |
---|
Alternative Parents | Not Available |
---|
Substituents | - Branched alkane
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2,2-Dimethylbutane GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6r-9000000000-bc0f1f6d092c3be8062d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2-Dimethylbutane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0596-9000000000-e5a84847b4233efd87cd | 2014-09-20 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylbutane 10V, Positive-QTOF | splash10-000i-9000000000-3737b5817ecda1495961 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylbutane 20V, Positive-QTOF | splash10-000i-9000000000-ed0f3128c49ee0cdca3a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylbutane 40V, Positive-QTOF | splash10-05g0-9000000000-cb09892a2616b8f7235b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylbutane 10V, Negative-QTOF | splash10-000i-9000000000-d8403d5aca3773d6f83b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylbutane 20V, Negative-QTOF | splash10-000i-9000000000-d8403d5aca3773d6f83b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylbutane 40V, Negative-QTOF | splash10-00kr-9000000000-95e7a471512eee580d0f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylbutane 10V, Positive-QTOF | splash10-000i-9000000000-237e4516b624cdc6a893 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylbutane 20V, Positive-QTOF | splash10-0a4i-9000000000-19a446cc27ad83541843 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylbutane 40V, Positive-QTOF | splash10-052f-9000000000-2d2e6bfb9ae7a26a71f8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylbutane 10V, Negative-QTOF | splash10-000i-9000000000-2dd044301debb5ba5b0e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylbutane 20V, Negative-QTOF | splash10-000i-9000000000-48da3d5b4e8188bbbc50 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dimethylbutane 40V, Negative-QTOF | splash10-000i-9000000000-2dd044301debb5ba5b0e | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
|
---|
Biological Properties |
---|
Cellular Locations | Not Available |
---|
Biospecimen Locations | |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| |
Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
|
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 6163 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | 2,2-Dimethylbutane |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 6403 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
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 ]
|
---|