| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:06:34 UTC |
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| Update date | 2019-11-26 03:00:26 UTC |
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| Primary ID | FDB005206 |
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| Secondary Accession Numbers | - FDB004540
- FDB001483
- FDB003809
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| Chemical Information |
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| FooDB Name | Triacontanol |
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| Description | Triacontan-1-ol, also known as myricyl alcohol or triacontanyl alcohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, triacontan-1-ol is considered to be a fatty alcohol lipid molecule. Triacontan-1-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Triacontan-1-ol can be found in a number of food items such as coriander, common grape, tea, and cabbage, which makes triacontan-1-ol a potential biomarker for the consumption of these food products. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Melissyl alcohol | ChEBI | | Myricyl alcohol | ChEBI | | N-Triacontanol | ChEBI | | Triacontyl alcohol | ChEBI | | 1-Triacontanol, aluminum salt | HMDB | | Triacontanol | HMDB | | 1-Triacontanol | ChEBI |
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| Predicted Properties | |
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| Chemical Formula | C30H62O |
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| IUPAC name | triacontan-1-ol |
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| InChI Identifier | InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3 |
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| InChI Key | REZQBEBOWJAQKS-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO |
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| Average Molecular Weight | 438.8127 |
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| Monoisotopic Molecular Weight | 438.480066606 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty alcohols |
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| Direct Parent | Fatty alcohols |
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| Alternative Parents | |
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| Substituents | - Fatty alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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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 | Triacontan-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0hs4-3950000000-0c4c7a6b2cd03234696e | Spectrum | | Predicted GC-MS | Triacontan-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Triacontan-1-ol, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Triacontan-1-ol, TBDMS_1_1, 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 | splash10-00dr-0000900000-d05746fce73ace02b34e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-4565900000-f2b0104e9472ed96d92f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-6966100000-24b9a0cc94035b9df6f8 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000900000-da8362c28a68b7c17531 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000900000-70419659d56bbb5f960b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9554700000-09335c233e9641cfb78a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000900000-77dce3f41e359f46c15a | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000900000-17e153c839e9172cc3c0 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-6106900000-845cecbb5681bc4a6549 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1000900000-b48785272cb7d5396d33 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-059i-9001400000-d34d6d4c54a5c7a72be8 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-853d72ed9ec041502721 | 2021-10-12 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | TRIACONTANOL |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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