| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:21 UTC |
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| Update date | 2019-11-26 03:10:23 UTC |
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| Primary ID | FDB014585 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Phellandral |
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| Description | (s)-phellandral, also known as 4-isopropylcyclohexenecarbaldehyde, is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes (s)-phellandral is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (s)-phellandral can be found in herbs and spices, which makes (s)-phellandral a potential biomarker for the consumption of this food product (s)-phellandral exists in all eukaryotes, ranging from yeast to humans. |
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| CAS Number | 21391-98-0 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C10H16O |
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| IUPAC name | 4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde |
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| InChI Identifier | InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3 |
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| InChI Key | AEVLWICMAHGAMS-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)C1CCC(C=O)=CC1 |
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| Average Molecular Weight | 152.2334 |
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| Monoisotopic Molecular Weight | 152.120115134 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
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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 | Menthane monoterpenoids |
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| Alternative Parents | |
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| Substituents | - P-menthane monoterpenoid
- Monocyclic monoterpenoid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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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 | (S)-Phellandral, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052f-9600000000-51c8c64f4aadb3de1654 | Spectrum | | Predicted GC-MS | (S)-Phellandral, 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 | splash10-0udi-1900000000-e6d4928798e0fbf85b5a | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-8900000000-2faba57dc0dff652f554 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0le9-9100000000-3e795ba54762478edb08 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-481ae35d244f72f5b50d | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-afc59784ba5d79732d85 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0v59-6900000000-cf921b4cc96ccbc7c23c | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gvo-6900000000-b7e8dfbcd733b8d0e96f | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9200000000-0153e1eabb27b79709d0 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9000000000-c43ecc870823be08e578 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0fk9-0900000000-ac2b64fa7924ab40726b | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0kmi-0900000000-553bfae0e33d06adfa8c | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-016r-9300000000-e261c6c4a7985bcc44bc | 2021-09-22 | 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 | JST90-G:JST90-G |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | PHELLANDRAL |
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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 | Not Available |
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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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| 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 | Not Available |
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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 | — 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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