Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:22 UTC |
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Update date | 2019-11-26 03:10:29 UTC |
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Primary ID | FDB014618 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (S)-Citronellal |
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Description | (S)-Citronellal belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, (S)-citronellal is considered to be an isoprenoid lipid molecule (S)-Citronellal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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CAS Number | 5949-05-3 |
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Structure | |
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Synonyms | Synonym | Source |
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(3S)-(-)-Citronellal | ChEBI | (3S)-3,7-Dimethyl-6-octenal | ChEBI | (S)-3,7-Dimethyl-6-octenal | ChEBI | (S)-3,7-Dimethyloct-6-enal | ChEBI | (S)-(-)-Citronellal | ChEBI | 3,7-Dimethyl-(3S)-6-octenal | HMDB | 3,7-Dimethyl-(S)-6-octenal | HMDB | 6-Octenal, 3,7-dimethyl-, (3S)- | biospider | 6-Octenal, 3,7-dimethyl-, (S)- | biospider | L-(-)-Citronellal | manual | L-Citronellal | manual | S-(-)-Citronellal | manual |
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Predicted Properties | |
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Chemical Formula | C10H18O |
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IUPAC name | (3S)-3,7-dimethyloct-6-enal |
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InChI Identifier | InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1 |
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InChI Key | NEHNMFOYXAPHSD-SNVBAGLBSA-N |
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Isomeric SMILES | C[C@H](CCC=C(C)C)CC=O |
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Average Molecular Weight | 154.2493 |
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Monoisotopic Molecular Weight | 154.135765198 |
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Classification |
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Description | Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
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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 | Acyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Acyclic monoterpenoid
- Medium-chain aldehyde
- Alpha-hydrogen 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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Ontology | No ontology term |
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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 | C 77.87%; H 11.76%; O 10.37% | DFC |
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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 | [a]20D -13.1 | DFC |
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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 | Not Available |
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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 | splash10-0a4i-1900000000-facaeed6253aef58db1e | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aor-9700000000-246e147d68730886b936 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ldl-9000000000-a497aaf732131b397f9b | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-804231e21b402460f30f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-2900000000-e11d5a0124399999066a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-55b14a46099707c2eeb9 | 2016-08-03 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 391429 |
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ChEMBL ID | CHEMBL2426622 |
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KEGG Compound ID | C11384 |
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Pubchem Compound ID | 443157 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 368 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB35842 |
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CRC / DFC (Dictionary of Food Compounds) ID | JSX87-E:JSX88-F |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00010309 |
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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 | rw1056961 |
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SuperScent ID | Not Available |
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Wikipedia ID | Citronellal |
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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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clean |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| herbal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| citrus |
- 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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