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 17:43:00 UTC |
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Update Date | 2022-03-07 02:52:58 UTC |
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HMDB ID | HMDB0031416 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,4-Dimethylheptane |
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Description | 3,4-Dimethylheptane 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 3,4-Dimethylheptane. |
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Structure | InChI=1S/C9H20/c1-5-7-9(4)8(3)6-2/h8-9H,5-7H2,1-4H3 |
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Synonyms | Value | Source |
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3,4-Dimethyl-heptane | HMDB | 3,4-Dimethylheptane, (D) | HMDB | 3,4-Dimethylheptane, (L) | HMDB | Heptane, 3,4-dimethyl- (8ci)(9ci) | 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 | 3,4-dimethylheptane |
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Traditional Name | heptane, 3,4-dimethyl- |
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CAS Registry Number | 922-28-1 |
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SMILES | CCCC(C)C(C)CC |
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InChI Identifier | InChI=1S/C9H20/c1-5-7-9(4)8(3)6-2/h8-9H,5-7H2,1-4H3 |
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InChI Key | MAKRYGRRIKSDES-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 | Not Available |
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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 | Not Available |
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Physical Properties |
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State | Not Available |
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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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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 - 3,4-Dimethylheptane GC-MS (Non-derivatized) - 70eV, Positive | splash10-0btc-9100000000-1770b7778ebbecaa1061 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4-Dimethylheptane 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 - 3,4-Dimethylheptane 10V, Positive-QTOF | splash10-004i-1900000000-7a5c51b72adcc1c4f847 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dimethylheptane 20V, Positive-QTOF | splash10-004i-6900000000-2f02d0bfc1dc2fcfcf8e | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dimethylheptane 40V, Positive-QTOF | splash10-0a4l-9000000000-60625d93a96aa8012d79 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dimethylheptane 10V, Negative-QTOF | splash10-004i-0900000000-00972827329a0dd069af | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dimethylheptane 20V, Negative-QTOF | splash10-004i-0900000000-165b47035b6e1e59b729 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dimethylheptane 40V, Negative-QTOF | splash10-03fs-9500000000-5b81b34b5302cf41d514 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dimethylheptane 10V, Positive-QTOF | splash10-059i-9100000000-b85b6fe96e70eac1f0e9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dimethylheptane 20V, Positive-QTOF | splash10-052f-9000000000-244b3b08bc5cc578bfd8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dimethylheptane 40V, Positive-QTOF | splash10-0a4l-9000000000-331b8855323f217a84ea | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dimethylheptane 10V, Negative-QTOF | splash10-004i-0900000000-6b083c6323db2a4f8a41 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dimethylheptane 20V, Negative-QTOF | splash10-004i-0900000000-1d73a3915f5f0de7bbf8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dimethylheptane 40V, Negative-QTOF | splash10-056s-9500000000-aa3679868db4b5ed84e6 | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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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 | FDB003493 |
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KNApSAcK ID | C00048943 |
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Chemspider ID | 12946 |
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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 | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 13534 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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 | rw1422921 |
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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 | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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