Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:16 UTC |
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Update date | 2015-07-20 23:26:27 UTC |
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Primary ID | FDB016167 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | alpha-Citronellol |
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Description | alpha-Citronellol, also known as α-citronellol or rhodinol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, alpha-citronellol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on alpha-Citronellol. |
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CAS Number | 141-25-3 |
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Structure | |
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Synonyms | Synonym | Source |
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a-Citronellol | Generator | Α-citronellol | Generator | Rhodinol | MeSH | 3,7-Dimethyloct-7-en-1-ol | MeSH | 3,7-Dimethyl-7-octen-1-ol | MeSH | 2,6-Dimethyl-1-octen-8-ol | HMDB | FEMA 2980 | HMDB | Rhodinol? | HMDB | 7-Octen-1-ol, 3,7-dimethyl- | biospider | alpha-Citronellol | biospider |
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Predicted Properties | |
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Chemical Formula | C10H20O |
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IUPAC name | 3,7-dimethyloct-7-en-1-ol |
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InChI Identifier | InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h10-11H,1,4-8H2,2-3H3 |
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InChI Key | JGQFVRIQXUFPAH-UHFFFAOYSA-N |
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Isomeric SMILES | CC(CCO)CCCC(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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohols |
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Direct Parent | Fatty alcohols |
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Alternative Parents | |
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Substituents | - Fatty alcohol
- 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 | Not Available |
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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 | Industrial application: Biological role: |
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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 | Bp1.8 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 | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | d204 0.85 | DFC |
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Refractive Index | n20D 1.4517 | 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 | alpha-Citronellol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06r6-9400000000-98b97799e9cfe4ddd1e5 | Spectrum | Predicted GC-MS | alpha-Citronellol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ntm-9610000000-98740b4605f9d4f812f0 | Spectrum | Predicted GC-MS | alpha-Citronellol, 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 | splash10-0a4r-1900000000-c11de6f509cf12f75dfe | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-8900000000-6a16dd37c0ee2c16bccc | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066r-9100000000-290e0e8a99094803894c | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-0e3ec0847558a8055dff | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-0900000000-1298da2493561216faa6 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6u-9800000000-5de1423ec5ba6946a3f7 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0api-9200000000-eb9971232da800b3b509 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06ed-9000000000-1ae10faea2165737e047 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9000000000-7202e0533fd0271557c0 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-f6034c6a8245c68a37ac | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ab9-0900000000-365f000513b3c14c5962 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9400000000-80564a4b5dd95ed455fd | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 473020 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 543323 |
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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 | HMDB37171 |
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CRC / DFC (Dictionary of Food Compounds) ID | KOO58-M:KOO58-M |
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EAFUS ID | 3292 |
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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 | rw1010451 |
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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.
| red rose |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| spicy |
- 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.
| powdery |
- 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.
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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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