| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:04:48 UTC |
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| Update date | 2019-11-26 02:55:49 UTC |
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| Primary ID | FDB001031 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 2,6-Diisopropyl-3-methylphenol |
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| Description | 2,6-Diisopropyl-3-methylphenol belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 2,6-Diisopropyl-3-methylphenol. |
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| CAS Number | 28434-93-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C13H20O |
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| IUPAC name | 3-methyl-2,6-bis(propan-2-yl)phenol |
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| InChI Identifier | InChI=1S/C13H20O/c1-8(2)11-7-6-10(5)12(9(3)4)13(11)14/h6-9,14H,1-5H3 |
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| InChI Key | KEGGEHPMMDYTGB-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)C1=CC=C(C)C(C(C)C)=C1O |
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| Average Molecular Weight | 192.2973 |
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| Monoisotopic Molecular Weight | 192.151415262 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
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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 | Aromatic monoterpenoids |
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| Alternative Parents | |
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| Substituents | - Monocyclic monoterpenoid
- Aromatic monoterpenoid
- P-cymene
- Phenylpropane
- Cumene
- M-cresol
- 1-hydroxy-4-unsubstituted benzenoid
- Toluene
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Biological location: Source: |
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| Process | Naturally occurring process: |
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| Role | Industrial application: Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 2,6-Diisopropyl-3-methylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-2900000000-1d986533863d4d0d5ce9 | Spectrum | | Predicted GC-MS | 2,6-Diisopropyl-3-methylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-5290000000-f6d5c580e5667cfe6d9a | Spectrum | | Predicted GC-MS | 2,6-Diisopropyl-3-methylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-059de6804df3c558eac2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-1900000000-df0ee16b7165583fcc12 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pdi-6900000000-c965429c89ebe98ef743 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-1dc705c7898023571189 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0900000000-d634cc4532718c80a6c9 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-054n-1900000000-557f356b1e538a5a7804 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-14436e4d9ff8d032db54 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0900000000-e0b1f94019a714de6169 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a7i-2900000000-291711f0003c7f6c0452 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-1900000000-ba399d89d881ed25fc67 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ox-0900000000-d1623b0110c4486c4e60 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000x-9300000000-8ccd77b3121ef647b1e1 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 107095 |
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| ChEMBL ID | CHEMBL27466 |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 119956 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB29820 |
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| CRC / DFC (Dictionary of Food Compounds) ID | BQO69-J:BQO69-J |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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