Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:36:00 UTC |
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Update Date | 2022-03-07 02:52:30 UTC |
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HMDB ID | HMDB0030301 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,2,3,4-Tetramethylpentane |
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Description | 2,2,3,4-Tetramethylpentane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2,2,3,4-tetramethylpentane is considered to be a hydrocarbon. Based on a literature review very few articles have been published on 2,2,3,4-Tetramethylpentane. |
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Structure | InChI=1S/C9H20/c1-7(2)8(3)9(4,5)6/h7-8H,1-6H3 |
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Synonyms | Value | Source |
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2,2,3,4-Tetramethyl-pentane | HMDB |
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Chemical Formula | C9H20 |
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Average Molecular Weight | 128.2551 |
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Monoisotopic Molecular Weight | 128.15650064 |
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IUPAC Name | 2,2,3,4-tetramethylpentane |
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Traditional Name | 2,2,3,4-tetramethylpentane |
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CAS Registry Number | 1186-53-4 |
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SMILES | CC(C)C(C)C(C)(C)C |
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InChI Identifier | InChI=1S/C9H20/c1-7(2)8(3)9(4,5)6/h7-8H,1-6H3 |
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InChI Key | VZFMYOCAEQDWDY-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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Not Available | Not Available |
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Physical Properties |
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State | Liquid |
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Experimental Molecular Properties | |
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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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 2,2,3,4-Tetramethylpentane GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9100000000-082db5bbee77b81bf6c7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2,3,4-Tetramethylpentane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2,3,4-Tetramethylpentane 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 - 2,2,3,4-Tetramethylpentane 10V, Positive-QTOF | splash10-004i-1900000000-90fdd8ef032fb5de2f02 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 20V, Positive-QTOF | splash10-004i-5900000000-f5e414d28c7dab15c15f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 40V, Positive-QTOF | splash10-03fs-9700000000-7278bfa1d334ea2b419a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 10V, Negative-QTOF | splash10-004i-0900000000-3c5deef6ba1d61f4c945 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 20V, Negative-QTOF | splash10-004i-0900000000-e9e733c181de782765f8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 40V, Negative-QTOF | splash10-01t9-6900000000-79e1accb0c668afe884b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 10V, Positive-QTOF | splash10-05fr-9000000000-a62570d5ca657ce7bd90 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 20V, Positive-QTOF | splash10-0a4i-9000000000-c97c44235b1c109f05e9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 40V, Positive-QTOF | splash10-0a4i-9000000000-6a509a03b8d7409bfa2a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 10V, Negative-QTOF | splash10-004i-0900000000-6b083c6323db2a4f8a41 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 20V, Negative-QTOF | splash10-004i-0900000000-91e66b968badf38c46fa | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 40V, Negative-QTOF | splash10-004i-0900000000-c17740a431fc0c42a0bb | 2021-09-24 | Wishart Lab | View Spectrum |
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