Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:19 UTC |
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Update date | 2020-09-17 15:40:08 UTC |
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Primary ID | FDB014515 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Farnesal |
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Description | 2-trans,6-trans-Farnesal, also known as (2E,6E)-farnesal, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, 2-trans,6-trans-farnesal is considered to be an isoprenoid lipid molecule. 2-trans,6-trans-Farnesal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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CAS Number | 502-67-0 |
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Structure | |
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Synonyms | Synonym | Source |
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(2-trans,6-trans)-3,7,11-Trimethyldodeca-2,6,10-trienal | ChEBI | (2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienal | ChEBI | (2E,6E)-Farnesal | ChEBI | (e,e)-3,7,11-Trimethyl-2,6,10-dodecatrienal | ChEBI | e,e-Farnesal | ChEBI | Farnesal | ChEBI | trans,trans-2,6-Farnesal | ChEBI | trans,trans-Farnesal | ChEBI | trans-Farnesal | ChEBI | 2-trans,6-trans-Farnesal | ChEBI | (2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trienal | biospider | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal | biospider | (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienal | biospider | 2-TRANS6-TRANS-FARNESAL | biospider | 2-transS6-trans-farnesal | biospider | 2,6-trans-trans-Farnesal | biospider | 2,6,10-Dodecatrienal, 3,7,11-trimethyl- | biospider | 2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (2E,6E)- | biospider | 2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (E,E)- | biospider | 2,6,10-Farnesatrien-1-al | db_source | 3,7,11-Trimethyl-2,6,10-dodecatrienal | db_source | 3,7,11-trimethyl-2,6,10-dodecatrienal (farnesal) | biospider | 3,7,11-trimethyldodeca-2,6,10-trienal | biospider | E,E-Farnesal | biospider | Farnesal (e,e) | biospider | Farnesal, trans,trans- | biospider | Farnesyl aldehyde | biospider | Trans-farnesal | biospider | Trans, trans-farnesal | biospider |
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Predicted Properties | |
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Chemical Formula | C15H24O |
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IUPAC name | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal |
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InChI Identifier | InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+ |
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InChI Key | YHRUHBBTQZKMEX-YFVJMOTDSA-N |
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Isomeric SMILES | CC(C)=CCC\C(C)=C\CC\C(C)=C\C=O |
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Average Molecular Weight | 220.356 |
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Monoisotopic Molecular Weight | 220.182715393 |
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Classification |
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Description | belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Farsesane sesquiterpenoid
- Sesquiterpenoid
- Medium-chain aldehyde
- Enal
- Alpha,beta-unsaturated aldehyde
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | 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 81.76%; H 10.98%; O 7.26% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp14 172-174° | 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 | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0aor-8910000000-6fceeb69758d37e309bb | JSpectraViewer | LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 5V, positive | splash10-00di-0390000000-657f36e374ebb8808c27 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 6V, positive | splash10-00di-2890000000-0a4f6e8585575dafa170 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 7V, positive | splash10-0229-4950000000-acdd7ffcb4da68105158 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 8V, positive | splash10-082a-5930000000-088e02c561f9f53fe069 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 9V, positive | splash10-06dj-6910000000-91730b247cc035789721 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 11V, positive | splash10-066r-9800000000-8cf27cc5267f4a6dccf7 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 14V, positive | splash10-066r-9400000000-5e04261f084a43d23514 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 17V, positive | splash10-066r-9300000000-f67fbf94ceed5805fbe1 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 21V, positive | splash10-066u-9200000000-293d7522c83886695e8a | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 25V, positive | splash10-0ar3-9200000000-8de0a5fa9189611331e0 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 30V, positive | splash10-05r3-9200000000-7e87afdfd792674d8743 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - n/a 15V, positive | splash10-0w2a-1940000000-2be454cf4cc48f729962 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - n/a 15V, positive | splash10-0aor-0900000000-fb6da0f873a8f2e26141 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - n/a 15V, positive | splash10-05fu-4900000000-8ed2edbc1c823be73a31 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - n/a 15V, positive | splash10-0006-9100000000-044eb012cbedaa252902 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - n/a 15V, positive | splash10-0a4i-2900000000-99939a6cb8c8c0fb61c2 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - n/a 15V, positive | splash10-004i-9000000000-316664545979ac5fe84e | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - n/a 15V, positive | splash10-0002-1900000000-752a111bf98f3c3e77bd | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - n/a 15V, positive | splash10-014i-0900000000-8d5a34c76bb03428a691 | JSpectraViewer | MoNA | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-1790000000-d6fa26be28ef2eaf429d | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0600-6920000000-98f532df8055b5d69615 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9200000000-1d5460348e4d5315c078 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-ae58f757cade812b6100 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0290000000-f1633db79a7dcddca9c0 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ffx-5920000000-d8b1e1fb795bd6d4f461 | JSpectraViewer |
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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 | C03461 |
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Pubchem Compound ID | 5280598 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 15894 |
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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 | JXF41-J:JRN35-I |
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EAFUS ID | 1332 |
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Dr. Duke ID | FARNESAL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00035091 |
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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 | rw1044051 |
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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 | Descriptor | ID | Definition | Reference |
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juvabional | | | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | 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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floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| minty |
- 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 | — 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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