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 | FDB018005 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Geranyl butyrate |
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Description | Neryl butyrate 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 small amount of articles have been published on Neryl butyrate. |
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CAS Number | 999-40-6 |
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Structure | |
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Synonyms | Synonym | Source |
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Neryl butyric acid | Generator | (Z)-3,7-Dimethyl-2,6-octadienyl butanoate | HMDB | (Z)-3,7-Dimethyl-2,6-octadienyl butyrate | HMDB | 3,7-Dimethyl-2,6-octadienyl ester(Z)-butanoic acid | HMDB | 3,7-Dimethyl-2,6-octadienyl ester(Z)-butyric acid | HMDB | 3,7-Dimethyl-2,6-octadienyl esterz)-butanoic acid | HMDB | Butanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester | HMDB | Butanoic acid, (2Z)-3,7-dimethyl-2,6-octadienyl ester | HMDB | cis-3,7-Dimethyl-2,6-octadienyl butanoate | HMDB | FEMA 2774 | HMDB | Neryl butanoate | HMDB | Nonyl N-butyrate | HMDB | (Z)-3,7-Dimethyl-2,6-octadienyl butyric acid | Generator | Geranyl butyric acid | Generator | (2E)-3,7-Dimethyl-2,6-octadienyl butyrate | biospider | 2,6-Octadien-1-ol, 3,7-dimethyl-, butyrate, (E)- | biospider | 3,7-Dimethyl-2,6-octadien-1-yl butanoate, trans- | biospider | 3,7-Dimethyl-2,6-octadienyl butanoate, (E)- | biospider | 3,7-Dimethyl-2,6-octadienyl butyrate, (E)- | biospider | Butanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester | biospider | Butanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester | biospider | Butanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)- | biospider | Butyric acid geranyl ester | biospider | Butyric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)- | biospider | FEMA 2512 | db_source | Geraniol butyrate | biospider | Geranyl butanoate | biospider | Geranyl butyrate | db_source | Geranyl n-butyrate | biospider | N-butyric acid, geranyl ester | biospider | Neryl n-butyrate | biospider | trans-3,7-Dimethyl-2,6-octadien-1-yl butyrate | 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 butanoate |
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InChI Identifier | InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10- |
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InChI Key | ZSBOMYJPSRFZAL-RAXLEYEMSA-N |
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Isomeric SMILES | CCCC(=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
- Fatty acid ester
- 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 |
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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 | Bp18 151-153° | 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 | Not Available | |
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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 | Neryl butyrate, non-derivatized, GC-MS Spectrum | splash10-014l-9100000000-0bc04e3a6c520f0cfadd | Spectrum | GC-MS | Neryl butyrate, non-derivatized, GC-MS Spectrum | splash10-014l-9100000000-0bc04e3a6c520f0cfadd | Spectrum | Predicted GC-MS | Neryl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-060c-9700000000-f17b16d0d76dc338c089 | Spectrum | Predicted GC-MS | Neryl butyrate, 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 | splash10-004r-5960000000-5b753b26564fadc84dd6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0079-9600000000-9746fc341340ae0eca4f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gbc-9100000000-40e406f728e794d88c52 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00y0-9470000000-302dfcd1a756ed78a4d9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-9200000000-50eeec28209003ce0bdd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00ko-9300000000-a79607bd760573fee44b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-9400000000-b75572ea773801a9bb22 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9100000000-8e70f8f7070d443f5535 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-1ee9f7115b0d598da89a | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00dr-8290000000-194292342db985cc328a | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9100000000-b6a318fb443d044e2e0e | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-9f2867696f737c8488c7 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4509113 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5352162 |
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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 | HMDB38259 |
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CRC / DFC (Dictionary of Food Compounds) ID | JVC33-F:LDL28-A |
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EAFUS ID | 1471 |
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Dr. Duke ID | GERANYL-BUTYRATE|GERANIOL-BUTYRATE |
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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 | 106-29-6 |
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GoodScent ID | rw1025351 |
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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 | Descriptor | ID | Definition | Reference |
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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 | sedative | 35717 | A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety. | 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
| rose |
- 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
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| apple |
- 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
| sweet |
- 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.
| waxy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| raspberry |
- 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.
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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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