| Identification |
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| YMDB ID | YMDB01701 |
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| Name | Geranyl acetone |
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| Species | Saccharomyces cerevisiae |
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| Strain | Brewer's yeast |
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| Description | Geranyl acetone belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, geranyl acetone is considered to be a hydrocarbon lipid molecule. Geranyl acetone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| Structure | |
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| Synonyms | - β-Ketopropane
- 2-propanone
- Acetone
- b-Ketopropane
- beta-Ketopropane
- dimethyl ketone
- dimethylcetone
- Dimethylformaldehyde
- Dimethylketal
- Dimethylketon
- Ketone, dimethyl-
- Methyl ketone
- Propanone
- Pyroacetic ether
- (e)-6,10-Dimethyl-5,9-undecadien-2-one
- (e)-6,10-Dimethylundeca-5,9-dien-2-one
- Geranylacetone
- trans-Geranylacetone
- Geranylacetone, (e)-isomer
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| CAS number | 67-64-1 |
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| Weight | Average: 194.3132
Monoisotopic: 194.167065326 |
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| InChI Key | HNZUNIKWNYHEJJ-FMIVXFBMSA-N |
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| InChI | InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+ |
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| IUPAC Name | (5E)-6,10-dimethylundeca-5,9-dien-2-one |
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| Traditional IUPAC Name | geranylacetone |
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| Chemical Formula | C13H22O |
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| SMILES | CC(C)=CCC\C(C)=C\CCC(C)=O |
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| Chemical Taxonomy |
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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
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Physical Properties |
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| State | Liquid |
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| Charge | 0 |
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| Melting point | -94.8 °C |
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| Experimental Properties | | Property | Value | Reference |
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| Water Solubility | 1000 mg/mL at 25 oC [RIDDICK,JA et al. (1986)] | PhysProp | | LogP | -0.24 [HANSCH,C ET AL. (1995)] | PhysProp |
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| Predicted Properties | |
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| Biological Properties |
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| Cellular Locations | Not Available |
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| Organoleptic Properties | | Flavour/Odour | Source |
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| Citrus | Not Available | | Earthy | Not Available | | Fatty | Not Available | | Floral | Not Available | | Fresh | Not Available | | Fruity | Not Available | | Green | Not Available | | Herbaceous | Not Available | | Magnolia | Not Available | | Meaty | Not Available | | Nutty | Not Available | | Rose | Not Available | | Spicy | Not Available | | Tropical | Not Available | | Vegetable | Not Available | | Waxy | Not Available | | Wine like | Not Available | | Woody | Not Available |
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| SMPDB Pathways | |
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| KEGG Pathways | Not Available |
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| SMPDB Reactions | Not Available |
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| KEGG Reactions | Not Available |
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| Concentrations |
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| Intracellular Concentrations | Not Available |
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| Extracellular Concentrations | 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 | splash10-0006-9600000000-41458b4911ee6554b5b4 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002b-0900000000-22aaf2de71220d323f8c | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05y1-5900000000-b9793a3c456efd9db543 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9200000000-0ccb71b516f62ccb1982 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-49a606374f47e6c4e143 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-2900000000-37d60e4771277898dc21 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9600000000-52911be4f91a2692f60a | JSpectraViewer | | MS | Mass Spectrum (Electron Ionization) | splash10-0006-9200000000-c6dd2f5838016a5108be | JSpectraViewer | MoNA |
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| References |
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| References: | Not Available |
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| Synthesis Reference: | Not Available |
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| External Links: | | Resource | Link |
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| CHEBI ID | 15347 | | HMDB ID | HMDB01659 | | Pubchem Compound ID | 1549778 | | Kegg ID | C00207 | | ChemSpider ID | Not Available | | FOODB ID | Not Available | | Wikipedia ID | Not Available | | BioCyc ID | Not Available |
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