| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:10:56 UTC |
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| Update date | 2018-05-29 01:08:12 UTC |
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| Primary ID | FDB013853 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | 2-Phenyl-4-pentenal |
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| Description | 2-Phenyl-4-pentenal belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. 2-Phenyl-4-pentenal is a floral and fruity tasting compound. Based on a literature review very few articles have been published on 2-Phenyl-4-pentenal. |
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| CAS Number | 24401-36-3 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| a-2-Propenylbenzeneacetaldehyde, 9ci | HMDB | | alpha-2-Propen-1-yl-benzeneacetaldehyde | HMDB | | alpha-2-Propenyl-benzeneacetaldehyde | HMDB | | alpha-2-Propenylbenzeneacetaldehyde | HMDB | | FEMA 3519 | HMDB | | 4-Pentenal, 2-phenyl- | biospider | | a-2-Propenylbenzeneacetaldehyde, 9CI | db_source | | Benzeneacetaldehyde, alpha-2-propen-1-yl- | biospider | | Benzeneacetaldehyde, alpha-2-propenyl- | biospider |
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| Predicted Properties | |
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| Chemical Formula | C11H12O |
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| IUPAC name | 2-phenylpent-4-enal |
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| InChI Identifier | InChI=1S/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h2-5,7-9,11H,1,6H2 |
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| InChI Key | PBWQZEMADHTUIF-UHFFFAOYSA-N |
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| Isomeric SMILES | C=CCC(C=O)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 phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. |
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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 | Phenylacetaldehydes |
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| Direct Parent | Phenylacetaldehydes |
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| Alternative Parents | |
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| Substituents | - Phenylacetaldehyde
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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: Biological role: |
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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 | 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 | 2-Phenyl-4-pentenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-4900000000-e67b89b39d989343ab4a | Spectrum | | Predicted GC-MS | 2-Phenyl-4-pentenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 2-Phenyl-4-pentenal, 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-0900000000-c02f5261be8eddefa2b2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dl-3900000000-de6baa6260011e5d7205 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9600000000-bfe9925b20eb947b51bf | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-3fc187ad43dfdbd427f7 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1900000000-80b4d94350fde8df5cc7 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00or-9500000000-328526e0a0d3a11ef91f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-1900000000-eabd1f0e5a2781931bb7 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004l-7900000000-d2a8676a9f4dd4aaf03a | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ou-6900000000-f7a28d6e6eb66834866f | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a59-2900000000-5da7cba04ee31e03135a | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-057l-6900000000-61a0eb057973234b0a22 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00or-9600000000-f6cbb82b23dc41f4e2ad | 2021-09-25 | 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 | 562563 |
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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 | JHZ49-F:JHZ49-F |
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| EAFUS ID | 3010 |
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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 | rw1036661 |
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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.
| | floral |
- 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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