Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:57 UTC |
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Update date | 2018-05-28 23:17:07 UTC |
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Primary ID | FDB008182 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | 3-Methyl-4-phenyl-3-buten-2-one |
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Description | 3-Methyl-4-phenyl-3-buten-2-one belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-Methyl-4-phenyl-3-buten-2-one is a berry, camphor, and fruity tasting compound. Based on a literature review very few articles have been published on 3-Methyl-4-phenyl-3-buten-2-one. |
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CAS Number | 1901-26-4 |
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Structure | |
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Synonyms | Synonym | Source |
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3-Benzylidene-2-butanone | HMDB | FEMA 2734 | HMDB |
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Predicted Properties | |
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Chemical Formula | C11H12O |
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IUPAC name | (3Z)-3-methyl-4-phenylbut-3-en-2-one |
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InChI Identifier | InChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8- |
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InChI Key | BQJFBHBDOAIIGS-HJWRWDBZSA-N |
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Isomeric SMILES | CC(=O)C(\C)=C/C1=CC=CC=C1 |
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Average Molecular Weight | 160.2124 |
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Monoisotopic Molecular Weight | 160.088815006 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - Alpha-branched alpha,beta-unsaturated-ketone
- Monocyclic benzene moiety
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | Biological location: Source: |
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Role | Industrial application: |
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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 82.46%; H 7.55%; O 9.99% | DFC |
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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 | 3-Methyl-4-phenyl-3-buten-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014l-4900000000-72d080e0d609e40d9b6d | Spectrum | Predicted GC-MS | 3-Methyl-4-phenyl-3-buten-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-Methyl-4-phenyl-3-buten-2-one, 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 | splash10-03di-2900000000-fb2c649951e83652e217 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03xu-4900000000-b4543686369bb9898d37 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxu-9300000000-965fd255f7721b7cf853 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-add03102c04a9d5fbbcb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0aor-1900000000-64e31d0f4a90289919bb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-6900000000-d5bf7af438778b41b81c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-670eabbc1acdf7ee7567 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-066u-3900000000-4e0fef32d1b67a570895 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9600000000-42b126296e3c9f01bb29 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03dl-5900000000-dadf8212a9fe0d2bfc20 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9400000000-58e294c0c880476b23d7 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9300000000-5296cdafa05c5d8e7bb9 | 2021-09-24 | 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 | DDH11-M:DDH11-M |
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EAFUS ID | 2460 |
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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 | rw1032881 |
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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 | Flavor | Citations |
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fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| berry |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| camphor |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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