Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:33 UTC |
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Update date | 2019-11-26 03:11:00 UTC |
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Primary ID | FDB014946 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Neryl acetate |
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Description | Geranyl acetate, also known as neryl ethanoate or fema 2509, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Geranyl acetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Geranyl acetate is a potentially toxic compound. |
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CAS Number | 105-87-3 |
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Structure | |
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Synonyms | Synonym | Source |
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(2Z)-3,7-Dimethyl-2,6-octadienyl acetate | ChEBI | cis-3,7-Dimethyl-2,6-octadien-1-ol acetate | ChEBI | cis-Geranyl acetate | ChEBI | Neryl ethanoate | ChEBI | (2Z)-3,7-Dimethyl-2,6-octadienyl acetic acid | Generator | cis-3,7-Dimethyl-2,6-octadien-1-ol acetic acid | Generator | cis-Geranyl acetic acid | Generator | Neryl ethanoic acid | Generator | Geranyl acetic acid | Generator | (2E)-3,7-Dimethyl-2,6-octadienyl acetate | HMDB | (2E)-3,7-Dimethylocta-2,6-dien-1-yl acetate | HMDB | (e)-3,7-Dimethyl-2,6-octadien-1-yl acetate | HMDB | (Z)-3,7-Dimethyl-2,6-octadienyl acetate | HMDB | 1,6-Octadiene, 7-methyl-3-methylene-, acetylated | HMDB | 1-Octanol, 3,7-dimethyl-, 1-acetate, tetradehydro deriv. | HMDB | 1-Octanol, 3,7-dimethyl-, acetate, tetradehydro deriv. | HMDB | 2,6-Dimethyl-2,6-octadiene-8-yl acetate | HMDB | 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate | HMDB | 3,7-Dimethyl-1-acetate(2E)-2,6-octadien-1-ol | HMDB | 3,7-Dimethyl-1-acetate(2Z)-2,6-octadien-1-ol | HMDB | 3,7-Dimethyl-2,6-octadien-1-ol acetate | HMDB | 3,7-Dimethyl-acetate(2E)-2,6-octadien-1-ol | HMDB | 3,7-Dimethyl-acetate(2Z)-2,6-octadien-1-ol | HMDB | 3,7-Dimethyl-acetate(e)-2,6-octadien-1-ol | HMDB | 3,7-Dimethyl-acetatetrans-2,6-octadien-1-ol | HMDB | 3,7-Dimethyloctyl acetate, tetradehydro derivative | HMDB | Acetic acid, geraniol ester | HMDB | Acetic acid, geranyl ester | HMDB | cis-3,7-Dimethyl-2,6-octadien-1-yl acetate | HMDB | cis-3,7-Dimethyl-2,6-octadien-1-yl ethanoate | HMDB | FEMA 2509 | HMDB | Geranyl acetate a | HMDB | Geranyl ethanoate | HMDB | Meraneine | HMDB | Nerol acetate (6ci) | HMDB | trans-2,6-Dimethyl-2,6-octadien-8-yl ethanoate | HMDB | trans-3,7-Dimethyl-2,6-octadien-1-yl acetate | HMDB | trans-3,7-Dimethyl-2,6-octadien-1-yl ethanoate | HMDB | trans-3,7-Dimethyl-2,6-octadienyl acetate | HMDB | trans-Geraniol acetate | HMDB | trans-Geranyl acetate | HMDB | Nerol acetate | HMDB | Geraniol acetate, (Z)-isomer | HMDB | Geraniol acetate | HMDB | Geraniol acetate, (e)-isomer | HMDB | 3,7-Dimethyl-2Z,6-octadienyl acetic acid | Generator | Geranyl acetate | MeSH | Neryl acetate | MeSH | Neryl acetic acid | Generator | 3,7-Dimethyl-1-acetate(2e)-2,6-octadien-1-ol | HMDB | 3,7-Dimethyl-acetate(2e)-2,6-octadien-1-ol | HMDB | 3,7-Dimethylocta-2,6-dienyl acetate | biospider | Cis-geranyl acetate | biospider | FEMA 2773 | db_source | Linalyl, neryl, geranyl acetates, mixture | biospider |
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Predicted Properties | |
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Chemical Formula | C12H20O2 |
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IUPAC name | (2Z)-3,7-dimethylocta-2,6-dien-1-yl acetate |
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InChI Identifier | InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8- |
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InChI Key | HIGQPQRQIQDZMP-FLIBITNWSA-N |
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Isomeric SMILES | CC(C)=CCC\C(C)=C/COC(C)=O |
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Average Molecular Weight | 196.286 |
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Monoisotopic Molecular Weight | 196.146329884 |
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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 | |
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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 73.43%; H 10.27%; O 16.30% | DFC |
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Melting Point | < 25 oC | |
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Boiling Point | Bp25 134° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | 3.98 | GRIFFIN,S ET AL. (1999) |
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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 | d254 0.91 | DFC |
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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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GC-MS | Geranyl acetate, non-derivatized, GC-MS Spectrum | splash10-014l-9100000000-93c6abc7985ec7f0a488 | Spectrum | GC-MS | Geranyl acetate, non-derivatized, GC-MS Spectrum | splash10-00ko-9500000000-cdf126f2c6e288b8761f | Spectrum | GC-MS | Geranyl acetate, non-derivatized, GC-MS Spectrum | splash10-014l-9100000000-867992beb9e7c804a69d | Spectrum | GC-MS | Geranyl acetate, non-derivatized, GC-MS Spectrum | splash10-014l-9100000000-93c6abc7985ec7f0a488 | Spectrum | GC-MS | Geranyl acetate, non-derivatized, GC-MS Spectrum | splash10-00ko-9500000000-cdf126f2c6e288b8761f | Spectrum | GC-MS | Geranyl acetate, non-derivatized, GC-MS Spectrum | splash10-014l-9100000000-867992beb9e7c804a69d | Spectrum | GC-MS | Geranyl acetate, non-derivatized, GC-MS Spectrum | splash10-014l-9100000000-b15d9b4b6de3799488d0 | Spectrum | Predicted GC-MS | Geranyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00kf-9400000000-f7513133120d5e44712a | 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 | splash10-000b-1900000000-e07e2965d977a6e2825d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-5900000000-e5f05dabacd073dce84c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gbc-9100000000-4932e3e742f871bd9300 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-4900000000-7a2e3b89cdc43f9c6174 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9300000000-3c0cda66ebfc365b1b71 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9300000000-02983c019224fd67a6c7 | 2016-08-03 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 1266018 |
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ChEMBL ID | CHEMBL2268549 |
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KEGG Compound ID | C09861 |
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Pubchem Compound ID | 1549025 |
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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 | HMDB35157 |
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CRC / DFC (Dictionary of Food Compounds) ID | JVC33-F:JXL42-O |
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EAFUS ID | 2653 |
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Dr. Duke ID | NERYL-ACETATE|NEROL-ACETATE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00035138 |
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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 | 141-12-8 |
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GoodScent ID | rw1033551 |
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SuperScent ID | 1549025 |
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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 | Descriptor | ID | Definition | Reference |
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anti flu | 22587 | A substance that destroys or inhibits replication of viruses. | DUKE | anti viral | 22587 | A substance that destroys or inhibits replication of viruses. | DUKE | flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | perfumery | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE |
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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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fruit |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| blossom |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| lime |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| grapefruit |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| 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.
| soapy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| citrus |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| dewy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| pear |
- 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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