| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:47 UTC |
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| Update date | 2020-02-24 19:10:44 UTC |
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| Primary ID | FDB003385 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-Buten-1-ol |
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| Description | 3-Buten-1-ol 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). 3-Buten-1-ol has been detected, but not quantified in, a few different foods, such as fats and oils, mung beans (Vigna radiata), and soy beans (Glycine max). This could make 3-buten-1-ol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Buten-1-ol. |
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| CAS Number | 627-27-0 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1-Buten-4-ol | HMDB | | 3-Buten-1-O1 | HMDB | | 3-Butenyl alcohol | HMDB | | Allylcarbinol | HMDB | | But-3-en-1-ol | HMDB | | BUTEN-(3)-O1-(L) | HMDB | | CH2=chch2ch2oh | HMDB | | Vinylethyl alcohol | HMDB | | CH2=CHCH2CH2OH | biospider |
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| Predicted Properties | |
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| Chemical Formula | C4H8O |
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| IUPAC name | but-3-en-1-ol |
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| InChI Identifier | InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2 |
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| InChI Key | ZSPTYLOMNJNZNG-UHFFFAOYSA-N |
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| Isomeric SMILES | OCCC=C |
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| Average Molecular Weight | 72.1057 |
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| Monoisotopic Molecular Weight | 72.057514878 |
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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 | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Source: Biological location: |
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| Physico-Chemical Properties - Experimental |
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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 | C 66.63%; H 11.18%; O 22.19% | DFC |
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| Melting Point | Not Available | |
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| Boiling Point | Bp12 28° | DFC |
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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 | n23D 1.4197 | DFC |
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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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| GC-MS | 3-Buten-1-ol, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-b4f2297de4a5af519e4a | Spectrum | | GC-MS | 3-Buten-1-ol, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-b4f2297de4a5af519e4a | Spectrum | | Predicted GC-MS | 3-Buten-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-af581a21f52d95ee2207 | Spectrum | | Predicted GC-MS | 3-Buten-1-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00fr-9200000000-780a479233c8ed79b7b0 | Spectrum | | Predicted GC-MS | 3-Buten-1-ol, 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 | splash10-0ab9-9000000000-6918c3c95b056a2c4778 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-7602eb68988eb1811b66 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-f2c4ea103aa2e22a984e | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-c4e00fd62b402a82e363 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-3845995863a730b670a6 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udl-9000000000-f6b4685ee8d3112d49bb | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-77e5dcf17bd83eca2c67 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uk9-9000000000-e30e1f3dc168fac07541 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-9000000000-07e5e222b96dec64a971 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-1611e9785427f59703f0 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-b231fc33fc443bd57ce2 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052r-9000000000-cf645c4030e4ec0310ee | Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 62597 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 69389 |
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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 | HMDB31324 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CXD08-V:CXD08-V |
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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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| 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 | 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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