Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:10 UTC |
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Update date | 2019-11-27 17:33:36 UTC |
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Primary ID | FDB017554 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Geranyl 2-methylpropanoate |
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Description | Geranyl 2-methylpropanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Geranyl 2-methylpropanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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CAS Number | 2345-26-8 |
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Structure | |
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Synonyms | Synonym | Source |
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Geranyl 2-methylpropanoic acid | Generator | (2Z)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate | HMDB | (e)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate | HMDB | (e)-3,7-Dimethyl-2,6-octadienyl isobutyrate | HMDB | 3,7-Dimethyl-2,6-octadienyl estertrans-isobutyric acid | HMDB | 3,7-Dimethyl-2,6-octadienyl isobutyrate | HMDB | 3,7-Dimethyl-isobutyratetrans-2,6-octadien-1-ol | HMDB | FEMA 2513 | HMDB | Geranyl isobutanoate | HMDB | Geranyl isobutyrate | HMDB | Isobutyric acid, (e)-3,7-dimethyl-2,6-octadienyl ester | HMDB | Neryl iso-butyrate | HMDB | trans-3,7-Dimethyl-2,6-octadien-1-yl 2-methylpropanoate | HMDB | trans-3,7-Dimethyl-2,6-octadien-1-yl isobutyrate | HMDB | trans-3-7-Dimethyl-2,6-octadienyl isobutyrate | HMDB | 2,6-Octadien-1-ol, 3,7-dimethyl-, isobutyrate, trans- | biospider | 3,7-Dimethyl-2,6-octadien-1-yl 2-methylpropanoate, trans- | biospider | 3,7-Dimethyl-2,6-octadien-1-yl isobutyrate, trans- | biospider | 3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate, (E)- | biospider | 3,7-Dimethyl-2,6-octadienyl isobutyrate, (E)- | biospider | Geranyl 2-methylpropanoate | db_source | Isobutyric acid, (E)-3,7-dimethyl-2,6-octadienyl ester | biospider | Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, trans- | biospider |
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Predicted Properties | |
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Chemical Formula | C14H24O2 |
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IUPAC name | (2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate |
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InChI Identifier | InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9- |
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InChI Key | OGJYXQFXLSCKTP-LCYFTJDESA-N |
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Isomeric SMILES | CC(C)C(=O)OC\C=C(\C)CCC=C(C)C |
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Average Molecular Weight | 224.3392 |
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Monoisotopic Molecular Weight | 224.177630012 |
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Classification |
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Description | belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
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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 alcohol esters |
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Direct Parent | Fatty alcohol esters |
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Alternative Parents | |
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Substituents | - Fatty alcohol ester
- Monoterpenoid
- Acyclic monoterpenoid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- 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 | 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 - Experimental |
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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 74.95%; H 10.78%; O 14.26% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 245° | 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 | d15 0.9 | DFC |
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Refractive Index | n20D 1.4576 | DFC |
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Spectra |
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Spectra | |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 6086514 |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | JVC33-F:KYH06-E |
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EAFUS ID | 1474 |
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Dr. Duke ID | GERANYL-ISOBUTYRATE |
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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 | rw1016431 |
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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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sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| peach |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| apricot |
- 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.
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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