Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:43 UTC |
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Update date | 2018-05-29 01:51:25 UTC |
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Primary ID | FDB021463 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Isopropylphenylacetaldehyde |
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Description | 4-Isopropylphenylacetaldehyde 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 4-Isopropylphenylacetaldehyde. |
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CAS Number | 4395-92-0 |
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Structure | |
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Synonyms | Synonym | Source |
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(P-Isopropylphenyl)-acetaldehyde | HMDB | 4-(1-Methylethyl)-benzeneacetaldehyde | HMDB | 4-(1-Methylethyl)benzeneacetaldehyde | HMDB | 4-(1-Methylethyl)benzeneacetaldehyde, 9ci | HMDB | 4-Isopropyl phenylacetaldehyde | HMDB | Cortexal | HMDB | Cuminic acetaldehyde | HMDB | Cumyl acetaldehyde | HMDB | Cumylacetaldehyde | HMDB | FEMA 2954 | HMDB | Homocuminic aldehyde | HMDB | P-Cymene-7-carboxaldehyde | HMDB | P-Cymene-7-carboxaldehyde, 8ci | HMDB | P-Isopropylphenylacetaldehyde | HMDB | p-Isopropyl phenylacetaldehyde | MeSH | Para-isopropyl phenylacetaldehyde | MeSH | 4-(1-Methylethyl)benzeneacetaldehyde, 9CI | db_source | Acetaldehyde, (p-isopropylphenyl)- | biospider | Benzeneacetaldehyde, 4-(1-methylethyl)- | biospider | Isopropylphenylacetaldehyde, p- | biospider | p-Cymene-7-carboxaldehyde | biospider | p-Cymene-7-carboxaldehyde, 8CI | db_source | P-isopropylphenylacetaldehyde | biospider |
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Predicted Properties | |
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Chemical Formula | C11H14O |
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IUPAC name | 2-[4-(propan-2-yl)phenyl]acetaldehyde |
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InChI Identifier | InChI=1S/C11H14O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,8-9H,7H2,1-2H3 |
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InChI Key | FSKGFRBHGXIDSA-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C1=CC=C(CC=O)C=C1 |
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Average Molecular Weight | 162.2283 |
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Monoisotopic Molecular Weight | 162.10446507 |
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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 | - P-cymene
- Aromatic monoterpenoid
- Monocyclic monoterpenoid
- Phenylpropane
- Phenylacetaldehyde
- Cumene
- Benzenoid
- Monocyclic benzene moiety
- Alpha-hydrogen aldehyde
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 - 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 81.44%; H 8.70%; O 9.86% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp13 120° | 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 | d204 0.97 | DFC |
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Refractive Index | n20D 1.5109 | 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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Predicted GC-MS | 4-Isopropylphenylacetaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-015a-3900000000-135cb8c6755fa2f1ecb2 | Spectrum | Predicted GC-MS | 4-Isopropylphenylacetaldehyde, 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-0900000000-3f03da931de96627e19b | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dj-1900000000-6c82dc1c184177261701 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gc3-5900000000-abce8e76d0e5ac819246 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-429168d1d24528f6c019 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-1900000000-5a782e909bcbf04d1f81 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9800000000-f0700675643ef7601f29 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0296-4900000000-969e4e877be71e0eedd8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9600000000-03d8e242be18c896b538 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9800000000-aff1a108365a7b9716b8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-bd5a0b9e0df7744b272c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-799dfe75a871318ab867 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-8900000000-2fc3cc0a6e7414a6dbed | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55291 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61359 |
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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 | HMDB41493 |
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CRC / DFC (Dictionary of Food Compounds) ID | NXQ47-K:NXQ47-K |
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EAFUS ID | 1932 |
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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 | rw1007511 |
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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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earthy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fern |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| aldehydic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cumin |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cortex |
- 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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