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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 22:31:45 UTC |
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Update Date | 2022-03-07 02:55:15 UTC |
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HMDB ID | HMDB0037288 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Methyl-2-pentyl-1,3-dioxolane |
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Description | 4-Methyl-2-pentyl-1,3-dioxolane belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. 4-Methyl-2-pentyl-1,3-dioxolane is a clean, fresh, and green tasting compound. Based on a literature review a significant number of articles have been published on 4-Methyl-2-pentyl-1,3-dioxolane. |
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Structure | InChI=1S/C9H18O2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3 |
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Synonyms | Value | Source |
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2-Amyl-4-methyl-1,3-dioxolane | HMDB | 2-Pentyl-4-methyl-1,3-dioxolane | HMDB | FEMA 3630 | HMDB | Hexaldehyde propylene glycol acetal | HMDB | Hexanal propylene glycol acetal | HMDB |
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Chemical Formula | C9H18O2 |
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Average Molecular Weight | 158.238 |
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Monoisotopic Molecular Weight | 158.13067982 |
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IUPAC Name | 4-methyl-2-pentyl-1,3-dioxolane |
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Traditional Name | 4-methyl-2-pentyl-1,3-dioxolane |
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CAS Registry Number | 1599-49-1 |
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SMILES | CCCCCC1OCC(C)O1 |
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InChI Identifier | InChI=1S/C9H18O2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3 |
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InChI Key | GWMSIWCZZKMUQM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dioxolanes |
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Sub Class | 1,3-dioxolanes |
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Direct Parent | 1,3-dioxolanes |
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Alternative Parents | |
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Substituents | - Meta-dioxolane
- Oxacycle
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | 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 - 4-Methyl-2-pentyl-1,3-dioxolane GC-MS (Non-derivatized) - 70eV, Positive | splash10-000l-9100000000-cadcc1f708efac0acc34 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 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 - 4-Methyl-2-pentyl-1,3-dioxolane 10V, Positive-QTOF | splash10-0a4i-2900000000-cf9d2f567ee7f8dcf051 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 20V, Positive-QTOF | splash10-0a4i-9800000000-1f1b5e64b75f64641225 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 40V, Positive-QTOF | splash10-0596-9000000000-90e6d59dcc4c40db17fb | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 10V, Negative-QTOF | splash10-0a4i-0900000000-ee8ec82d8e74c8f362ef | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 20V, Negative-QTOF | splash10-0a4i-9800000000-f09b065dddf56a5eaec1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 40V, Negative-QTOF | splash10-00o1-9100000000-02cc4f23e1978076762a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 10V, Positive-QTOF | splash10-0abc-9300000000-0776cbdbc041379495f0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 20V, Positive-QTOF | splash10-052f-9000000000-e882f7c23955354753f2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 40V, Positive-QTOF | splash10-0006-9000000000-5527863f7263644358ac | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 10V, Negative-QTOF | splash10-0a4i-2900000000-99bd30d90223c89d4fe4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 20V, Negative-QTOF | splash10-0a4i-5900000000-60a3b8ad36dd5eb65fc6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 40V, Negative-QTOF | splash10-052g-9000000000-b3b14448293b75bdc597 | 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 | FDB016307 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 14598 |
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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 | 15336 |
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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 | rw1037171 |
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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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