Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:52 UTC |
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Update date | 2019-11-26 03:08:56 UTC |
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Primary ID | FDB013723 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | L-Citronellol |
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Description | L-Citronellol belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, L-citronellol is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on L-Citronellol. |
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CAS Number | 7540-51-4 |
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Structure | |
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Synonyms | Synonym | Source |
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(-)-3,7-Dimethyloct-6-en-1-ol | ChEBI | (-)-Citronellol | ChEBI | (S)-3,7-Dimethyl-6-octen-1-ol | ChEBI | L-Citronellol | ChEBI | (-)-(S)-Citronellol | HMDB | (-)-beta-Citronellol | HMDB | (-)-β-Citronellol | HMDB | (3S)-3,7-Dimethyl-6-octen-1-ol | HMDB | (S)-(-)-Citronellol | HMDB | (S)-(-)-beta-Citronellol | HMDB | (S)-(-)-β-Citronellol | HMDB | (S)-Citronellol | HMDB | (S)-beta-Citronellol | HMDB | (S)-β-Citronellol | HMDB | l-Citronellol | HMDB | (-)-3,7-Dimethyl-6-octen-1-ol | PhytoBank | 3,7-Dimethyl-6-octen-1-ol | PhytoBank | (±)-3,7-Dimethyl-6-octen-1-ol | PhytoBank | (±)-Citronellol | PhytoBank | (±)-beta-Citronellol | PhytoBank | (±)-β-Citronellol | PhytoBank | 1-Hydroxy-3,7-dimethyl-6-octene | PhytoBank | 2,3-Dihydrogeraniol | PhytoBank | 2,6-Dimethyl-2-octen-8-ol | PhytoBank | dl-Citronellol | PhytoBank | Dihydrogeraniol | PhytoBank | beta-Citronellol | PhytoBank | β-Citronellol | PhytoBank | (3S)-3,7-Dimethyloct-6-en-1-ol | biospider | (3S)-Citronellol | biospider |
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Predicted Properties | |
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Chemical Formula | C10H20O |
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IUPAC name | (3S)-3,7-dimethyloct-6-en-1-ol |
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InChI Identifier | InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1 |
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InChI Key | QMVPMAAFGQKVCJ-SNVBAGLBSA-N |
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Isomeric SMILES | C[C@@H](CCO)CCC=C(C)C |
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Average Molecular Weight | 156.2652 |
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Monoisotopic Molecular Weight | 156.151415262 |
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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
- Fatty alcohol
- Fatty acyl
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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 76.86%; H 12.90%; O 10.24% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp0.5 68-70° | 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 | [a]D -4.76 | 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 | Type | Description | Splash Key | View |
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Predicted GC-MS | , 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | , 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 | splash10-052r-1900000000-9f559c6b6bae07c69978 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-8900000000-f8c3d1ff7e6f87d6e43d | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066u-9100000000-8ae7fa4f01b76f1eed16 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-82f8313ff8eb7c68242b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-0900000000-de94d5335c77bdb5afcf | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6u-9800000000-b04acf4b20ad46274796 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05o0-9200000000-e66f9e249b523e6771bb | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053r-9000000000-6e0012cc1ab177db56c0 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-97567d47518fef28ec28 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-f6034c6a8245c68a37ac | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ab9-0900000000-4432dcd3f704b4a61b30 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9400000000-fe45ce059cb434ed5e0c | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7505 |
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ChEMBL ID | CHEMBL1907995 |
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KEGG Compound ID | C11386 |
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Pubchem Compound ID | 7793 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 88 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB35094 |
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CRC / DFC (Dictionary of Food Compounds) ID | JRJ33-M:JGH59-P |
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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 | 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 | rw1057001 |
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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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floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| rose |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| waxy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| geranium |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| oil |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| powdery |
- 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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