| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:10 UTC |
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| Update date | 2019-11-26 02:56:46 UTC |
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| Primary ID | FDB001929 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-Methyl-3-butenol |
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| Description | 3-Methyl-3-buten-1-ol, also known as 3-isopentenyl alcohol or isobutenylcarbinol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, 3-methyl-3-buten-1-ol is considered to be a fatty alcohol. 3-Methyl-3-buten-1-ol is a sweet and fruity tasting compound. 3-Methyl-3-buten-1-ol has been detected, but not quantified in, herbs and spices and sweet cherries (Prunus avium). This could make 3-methyl-3-buten-1-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methyl-3-buten-1-ol. |
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| CAS Number | 763-32-6 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C5H10O |
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| IUPAC name | 3-methylbut-3-en-1-ol |
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| InChI Identifier | InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3 |
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| InChI Key | CPJRRXSHAYUTGL-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(=C)CCO |
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| Average Molecular Weight | 86.1323 |
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| Monoisotopic Molecular Weight | 86.073164942 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Alcohols and polyols |
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| Direct Parent | Primary alcohols |
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| Alternative Parents | |
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| Substituents | - Hydrocarbon derivative
- Primary 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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| Disposition | Route of exposure: Source: Biological location: |
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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 | 3-Methyl-3-butenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052f-9000000000-65046519755ab0c12786 | Spectrum | | Predicted GC-MS | 3-Methyl-3-butenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fdo-9300000000-201d684a54cc4910ec05 | Spectrum | | Predicted GC-MS | 3-Methyl-3-butenol, 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 | splash10-014r-9000000000-a685a2c14a5d8c9d1bdf | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-9000000000-df3d7e91b7a717bbb5cf | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-9000000000-1146c5f3e9d63f187630 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-4df421c34a460c2d2a18 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-9000000000-9e62d4fc3d5ee93c9c4d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066r-9000000000-4082d15a4bd071298164 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-2091e44a102d8284a813 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9000000000-c50d222ce3e723f325f3 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uxr-9000000000-ab921754c5f17eba207b | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-9000000000-54ffab283e651cf7f735 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-9000000000-dc77836f077a88f26ad2 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxu-9000000000-3dfbb0e078d85a40f3cf | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 12448 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 12988 |
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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 | HMDB30126 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CBF22-H:CBF22-H |
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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 | rw1046571 |
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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 | |
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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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