| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-04-10 12:16:57 UTC |
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| Update date | 2018-04-27 10:25:04 UTC |
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| FoodComEx ID | PC001098 |
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| FoodDB Record | FDB014799 |
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| Chemical Information |
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| Name | Nootkatone |
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| Description | Constit. of grapefruit oil and juice. Flavouring ingredient. |
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| CAS Number | 4674-50-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (+)-5,6-dimethyl-8-isopropenylbicyclo[4.4.0]dec-1-en-3-one | biospider | | (+)-Nootkatone | biospider | | 4βH,5α-Eremophila-1(10),11-dien-2-one | biospider | | 4βH,5α-Eremorphila-1(10)11-dien-2-one | biospider | | 4betaH,5alpha-Eremophila-1(10),11-dien-2-one | biospider | | 4betaH,5alpha-Eremorphila-1(10)11-dien-2-one | biospider | | 5,6-Dimethyl-8-isopropenylbicyclo(4.4.0)dec-1-en-3-one | biospider | | FEMA 3166 | db_source | | Nootkanone | biospider | | Nootkatane | biospider | | Nootkatone | db_source |
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| Chemical Formula | C15H22O |
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| IUPAC name | 4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one |
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| InChI Identifier | InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3 |
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| InChI Key | WTOYNNBCKUYIKC-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1CC(=O)C=C2CCC(CC12C)C(C)=C |
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| Average Molecular Weight | 218.3346 |
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| Monoisotopic Molecular Weight | 218.167065326 |
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| Chemical Taxonomy |
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| Class | Terpenoids |
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| Family | Sesquiterpenoids |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Mp 36-37° | DFC |
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| Foods of Origin |
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| Grapefuit |
| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | 1 to 5 mg |
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| Delivery Time | 2 weeks |
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| Storage Form | liquid |
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| Storage Conditions | RT |
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| Stability | Not Available |
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| Purity | >98% |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Contact Name | Contact Institution | Contact Email |
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| Claudine Manach | INRAE, Human Nutrition, Research Center Clermont-Auvergne-Rhône-Alpes, Clermont-Ferrand, FR, F-63122 | claudine.manach@inra.fr |
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| Commercial Vendors |
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| AKSci | W2758 |
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| MetaSci | HMDB0013687 |
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| Tokyo Chemical Industry | HMDB0013687 |
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| Toronto Research Chemicals | N650500 |
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