Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:27 UTC |
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Update date | 2019-11-26 03:15:33 UTC |
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Primary ID | FDB018004 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Geranyl propionate |
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Description | Neryl propionate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on Neryl propionate. |
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CAS Number | 105-91-9 |
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Structure | |
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Synonyms | Synonym | Source |
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Neryl propionic acid | Generator | (Z)-3,7-Dimethyl-2,6-octadienyl propanoate | HMDB | (Z)-3,7-Dimethyl-2,6-octadienyl propionate | HMDB | 3,7-Dimethyl-1-propanoate(2Z)-2,6-octadien-1-ol | HMDB | 3,7-Dimethyl-propanoate(2Z)-2,6-octadien-1-ol | HMDB | 3,7-Dimethyl-propanoate(Z)-2,6-octadien-1-ol | HMDB | 3,7-Dimethyl-propionate(Z)-2,6-octadien-1-ol | HMDB | cis-3,7-Dimethyl-2,6-octadien-1-ol, propionate | HMDB | cis-3,7-Dimethyl-2,6-octadien-1-yl propanoate | HMDB | cis-3,7-Dimethyl-2,6-octadien-1-yl propionate | HMDB | FEMA 2777 | HMDB | Neryl propanoate | HMDB | Propionic acid, 3,7-dimethyl-2,6-octadien-1-yl ester | HMDB | Propionic acid, neryl ester | HMDB | Geranyl propionic acid | Generator | 2,6-Octadien-1-o1, 3,7-dimethyl-, propanoate, (E)- | biospider | FEMA 2517 | db_source | Geranyl n-propionate | biospider | Geranyl propanoate | biospider | Geranyl propionate | db_source | Geranyl-n-propanoate | biospider | Neryl n-propionate | biospider | trans-3,7-Dimethyl-2,6-Octadienyl propionate | biospider |
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Predicted Properties | |
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Chemical Formula | C13H22O2 |
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IUPAC name | (2Z)-3,7-dimethylocta-2,6-dien-1-yl propanoate |
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InChI Identifier | InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9- |
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InChI Key | BYCHQEILESTMQU-XFXZXTDPSA-N |
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Isomeric SMILES | CCC(=O)OC\C=C(\C)CCC=C(C)C |
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Average Molecular Weight | 210.3126 |
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Monoisotopic Molecular Weight | 210.161979948 |
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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 |
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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 74.24%; H 10.54%; O 15.21% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp8 118-120° | 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 | d3030 0.92 | DFC |
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Refractive Index | n30D 1.4583 | 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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GC-MS | Neryl propionate, non-derivatized, GC-MS Spectrum | splash10-014l-9100000000-2e0f1e77d40cf1eab2f5 | Spectrum | GC-MS | Neryl propionate, non-derivatized, GC-MS Spectrum | splash10-014l-9100000000-2e0f1e77d40cf1eab2f5 | Spectrum | Predicted GC-MS | Neryl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ar9-9600000000-f257fb5330fa8c38781d | Spectrum | Predicted GC-MS | Neryl propionate, 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 | splash10-08fr-5950000000-83906ea8eec63eda8ee7 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-9600000000-4cec341190355ebaa8e4 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ldi-9100000000-681f954b00ebadab9980 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9370000000-9188f78aa531d9f5bc6b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05fr-9200000000-d31065d656fbf543fac7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-9300000000-45e472aa108728329088 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-9300000000-8c6733edff435e342e53 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9200000000-02cab8df7e1c56ff2c3d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9000000000-f2eb9f46fa4edbed46cd | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9010000000-959987d3f6d69d861b4c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9100000000-01494857f19fc13a4cf5 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-7cb718f1188e4e255c8d | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4517915 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5365982 |
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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 | HMDB38258 |
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CRC / DFC (Dictionary of Food Compounds) ID | JVC33-F:LDL27-Z |
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EAFUS ID | 1478 |
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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 | rw1005591 |
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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.
| fresh |
- 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.
| fruity |
- 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.
| tropical |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| bitter |
- Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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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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