Record Information |
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Version | 1.0 |
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Creation Date | 2020-03-10 17:01:17 UTC |
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Update Date | 2020-04-22 18:56:05 UTC |
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BMDB ID | BMDB0096105 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,6-Di-tert-butylbenzoquinone |
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Description | 2,6-Di-tert-butylbenzoquinone belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a significant number of articles have been published on 2,6-Di-tert-butylbenzoquinone. |
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Structure | |
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Synonyms | Value | Source |
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2, 6-Di-tert-butyl-P-benzoquinone | HMDB | 2, 6-Di-tert-butylquinone | HMDB | 2,6-Bis(1, 1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione | HMDB | 2,6-Bis(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione | HMDB | 2,6-Bis-(1,1-dimethylethyl)-2,5-cycloxehadien-1,4-dione | HMDB | 2,6-Bis-tert-butylbenzoquinone | HMDB | 2,6-Di-t-butyl-P-benzoquinone | HMDB | 2,6-Di-tert-butyl-1,4-benzoquinone | HMDB | 2,6-Di-tert-butyl-P-benzoquinone | HMDB, MeSH | 2,6-Di-tert-butyl-para-benzoquinone | HMDB | 2,6-Di-tert-butylquinone | HMDB | 2,6-Ditert-butylbenzo-1,4-quinone (acd/name 4.0) | HMDB | Benzoquinone, 2,6-di-(1,1-dimethylethyl) | HMDB | DBQ | HMDB | P-Benzoquinone, 2,6-bis-(1,1-dimethylethyl) | HMDB | 2,6-Di-tert-butyl-4-benzoquinone | MeSH | BHT-Quinone | MeSH |
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Chemical Formula | C14H20O2 |
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Average Molecular Weight | 220.3074 |
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Monoisotopic Molecular Weight | 220.146329884 |
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IUPAC Name | 2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione |
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Traditional Name | 2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C |
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InChI Identifier | InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3 |
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InChI Key | RDQSIADLBQFVMY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Monocyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Monocyclic monoterpenoid
- Quinone
- P-benzoquinone
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Status | Expected but not Quantified |
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Origin | |
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Biofunction | Not Available |
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Application | Not Available |
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Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-00b9-8920000000-ebc9402c163c4b9965f3 | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-00b9-8920000000-ebc9402c163c4b9965f3 | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-4920000000-0567c9ac364393871916 | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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LC-MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0900000000-d742863aa6db89ec429c | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - 30V, Positive | splash10-03xr-0900000000-3c43fd8df660926ce9e0 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0910000000-c1c927f7f46f2b8afd26 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0900000000-2cc85cec8e88b993179f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0090000000-4336de7daf4bdb6a9c1c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-2690000000-bae0aa46f87e3a59590e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9400000000-a1f44f6cfb97a7235e19 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-0c87ade0e6630748efb9 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0190000000-87ef5d1a4e70eff75c2f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02ar-7940000000-671b206c29253ad4c2fe | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-b5ccca7192d7ca154168 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-b5ccca7192d7ca154168 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f7a-1940000000-b3247d89a4dc8b299b0b | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0390000000-315aae15bb4c647df941 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9210000000-8304b152be67b0cc2414 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9200000000-213206084677abe9dacb | View in MoNA |
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