Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:59 UTC |
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Update date | 2020-09-17 15:35:42 UTC |
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Primary ID | FDB012083 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Propanal |
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Description | Propanal, also known as propionaldehyde, belongs to the class of organic compounds known as aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organic group. In organic chemistry, propanal or propionaldehyde is the aldehyde of the 3-carbon propyl group. It has a chemical formula of CH3CH2CHO and is a structural isomer of propanone. It is a colourless liquid with a slightly irritating, fruity odour, at room temperature. Researchers have recently discovered two new interstellar molecules one of which is propanal. It was located within the Milky Way Galaxy inside an interstellar cloud known as Sagittarius B2. Propanal is used as a flavouring agent. It has been isolated from various plant sources, such as hops, banana, sweet or sour cherry, blackcurrants, melon, pineapple, bread, chesses, coffee, cooked rice and strawberry or apple aroma. |
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CAS Number | 123-38-6 |
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Structure | |
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Synonyms | Synonym | Source |
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1-Propanal | ChEBI | Aldehyde propionique | ChEBI | C2H5CHO | ChEBI | Methylacetaldehyde | ChEBI | N-Propanal | ChEBI | N-Propionaldehyde | ChEBI | Propaldehyde | ChEBI | Propanaldehyde | ChEBI | Propional | ChEBI | Propionaldehyde | ChEBI | Propionic aldehyde | ChEBI | Propyl aldehyde | ChEBI | Propylaldehyde | ChEBI | Propylic aldehyde | ChEBI | 1-Propanone | HMDB | Propanalaldehyde | HMDB | Proprionaldehyde | HMDB | Propionaldehyde, 1-14C-labeled | HMDB | Propionaldehyde, 2-14C-labeled | HMDB | Aldehyde C-3 | biospider | FEMA 2923 | db_source | N-propanal | biospider | N-propionaldehyde | biospider | N-propylal | biospider | Propionaldehyde [UN1275] [Flammable liquid] | biospider | propionaldehyde, 1-14C-labeled | biospider | propionaldehyde, 2-14C-labeled | biospider |
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Predicted Properties | |
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Chemical Formula | C3H6O |
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IUPAC name | propanal |
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InChI Identifier | InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 |
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InChI Key | NBBJYMSMWIIQGU-UHFFFAOYSA-N |
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Isomeric SMILES | CCC=O |
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Average Molecular Weight | 58.0791 |
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Monoisotopic Molecular Weight | 58.041864814 |
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Classification |
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Description | Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. |
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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 | Carbonyl compounds |
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Direct Parent | Alpha-hydrogen aldehydes |
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Alternative Parents | |
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Substituents | - Alpha-hydrogen aldehyde
- Organic oxide
- Hydrocarbon derivative
- Short-chain aldehyde
- 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: Biological location: Source: |
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Role | Environmental role: |
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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 | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 62.04%; H 10.41%; O 27.55% | DFC |
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Melting Point | Mp 131° | DFC |
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Boiling Point | Bp 47.5-49° | DFC |
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Experimental Water Solubility | 306 mg/mL at 25 oC | RIDDICK,JA et al. (1986) |
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Experimental logP | 0.59 | HANSCH,C ET AL. (1995) |
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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 | d2525 0.8 | DFC |
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Refractive Index | n20D 1.3636 | 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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-056r-9000000000-666a0ffacd21addbc612 | 2015-03-01 | View Spectrum | GC-MS | Propanal, non-derivatized, GC-MS Spectrum | splash10-057i-9000000000-8f67579ff6f9ff36070f | Spectrum | GC-MS | Propanal, non-derivatized, GC-MS Spectrum | splash10-057i-9000000000-8f67579ff6f9ff36070f | Spectrum | Predicted GC-MS | Propanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-056r-9000000000-dd28a1a5691e42b98944 | Spectrum | Predicted GC-MS | Propanal, 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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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-0a4i-9000000000-addcd7ef3249da0c3006 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-052f-9000000000-b7cab81070aff00497c6 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0a4l-9000000000-e9e60e8897ba5a8e14ee | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive | splash10-057i-9000000000-52017f5345efcb7c9e18 | 2012-08-31 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-971c212b11d2cbddac7d | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-9000000000-86839cd4133b824334ac | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-2bde2476aa46442e7250 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9000000000-4a423491df240f1b6594 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-bcb4e63c226b3b43a90d | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052o-9000000000-b8b5099c348f5e885f6e | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9000000000-6e3379842f4da69e8e2b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-6e3379842f4da69e8e2b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000000000-214db2e33bae0f659690 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-cd36cdb80b20021fec3b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-9000000000-ea4dc2c9ba22fa57f265 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-84b5273da6b73dbe78de | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 512 |
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ChEMBL ID | CHEMBL275626 |
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KEGG Compound ID | C00479 |
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Pubchem Compound ID | 527 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 17153 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB03366 |
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CRC / DFC (Dictionary of Food Compounds) ID | HCZ91-H:HCZ91-H |
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EAFUS ID | 3180 |
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Dr. Duke ID | PROPIONAL|PROPIONALDEHYDE|PROPIONIC-ALDEHYDE|PROPANAL |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | CBG |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 123-38-6 |
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GoodScent ID | rw1019491 |
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SuperScent ID | Not Available |
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Wikipedia ID | Propanal |
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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 | Descriptor | ID | Definition | Reference |
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flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | perfumery | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE |
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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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solvent |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| pungent |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| earthy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| alcohol |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| wine |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| whiskey |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cocoa |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| nutty |
- 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 | show |
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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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