Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:36 UTC |
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Update date | 2015-07-20 23:13:47 UTC |
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Primary ID | FDB015025 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-(4-Isopropylphenyl)propanal |
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Description | 3-(4-Isopropylphenyl)propanal belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 3-(4-Isopropylphenyl)propanal. |
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CAS Number | 7775-00-0 |
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Structure | |
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Synonyms | Synonym | Source |
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3-(P-Cumenyl)propionaldehyde | HMDB | 3-(P-Isopropylphenyl)propionaldehyde | HMDB | 3-(P-Isopropylphenyl)propionaldeyde | HMDB | 3-P-Cumenyl-propionaldehyde | HMDB | 3-P-Cumenylpropionaldehyde | HMDB | 4-(1-Methylethyl)-benzenepropanal | HMDB | 4-(1-Methylethyl)benzenepropanal | HMDB | 4-(1-Methylethyl)benzenepropanal, 9ci | HMDB | Cuminacetaldehyde | HMDB | Cuminyl acetaldehyde | HMDB | FEMA 2957 | HMDB | P-Cymylpropanal | HMDB | P-Isopropyl-hydrocinnamaldehyde | HMDB | P-Isopropylhydrocinnamaldehyde | HMDB | 3-(p-Cumenyl)propionaldehyde | biospider | 3-(p-Isopropylphenyl)propionaldehyde | biospider | 3-(p-Isopropylphenyl)propionaldeyde | biospider | 3-p-Cumenylpropionaldehyde | biospider | 4-(1-Methylethyl)benzenepropanal, 9CI | db_source | Benzenepropanal, 4-(1-methylethyl)- | biospider | Cymylpropanal, p- | biospider | Hydrocinnamaldehyde, p-isopropyl- | biospider | Isopropylhydrocinnamaldehyde, p- | biospider | Propionaldehyde, 3-P-cumenyl- | biospider |
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Predicted Properties | |
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Chemical Formula | C12H16O |
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IUPAC name | 3-[4-(propan-2-yl)phenyl]propanal |
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InChI Identifier | InChI=1S/C12H16O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5-10H,3-4H2,1-2H3 |
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InChI Key | RLEFOSDUWZYGOS-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C1=CC=C(CCC=O)C=C1 |
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Average Molecular Weight | 176.2548 |
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Monoisotopic Molecular Weight | 176.120115134 |
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Classification |
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Description | Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Aromatic monoterpenoids |
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Alternative Parents | |
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Substituents | - Monocyclic monoterpenoid
- Aromatic monoterpenoid
- P-cymene
- Phenylpropane
- Cumene
- Benzenoid
- Monocyclic benzene moiety
- Alpha-hydrogen aldehyde
- 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 | Route of exposure: Biological location: Source: |
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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 | 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 | Not Available | |
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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-(4-Isopropylphenyl)propanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-2900000000-4bddba5cca6961069c08 | Spectrum | Predicted GC-MS | 3-(4-Isopropylphenyl)propanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-(4-Isopropylphenyl)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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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-1d2e8239c238849f91d3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-2900000000-0406e0d2d535bbe8ba91 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066u-7900000000-668db50b4c44a872559e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-03f89e49e7a31bcd5016 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-1900000000-be42831aefb041193269 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-379f8506521c74c94416 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-60f16f9c633bc42b5771 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-207c6038463cec96369d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-4900000000-51e57418a9dca8f2400a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-1900000000-781727f71a6abef1039c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-066u-3900000000-8e5f8cf38ba040334efe | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9700000000-52782c7b7e64114c20a3 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 56405 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 62654 |
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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 | HMDB36171 |
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CRC / DFC (Dictionary of Food Compounds) ID | JXY21-U:JXY21-U |
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EAFUS ID | 1934 |
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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 | rw1034191 |
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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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fresh |
- 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.
| muguet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| melon |
- 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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