Record Information |
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Version | 1.0 |
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Creation date | 2011-09-26 22:56:13 UTC |
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Update date | 2015-07-21 07:01:01 UTC |
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Primary ID | FDB029768 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-trans-6-trans-farnesyl acetate |
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Description | Farnesyl acetate, also known as farnesylacetic acid, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Farnesyl acetate. |
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CAS Number | 4128-17-0 |
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Structure | |
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Synonyms | Synonym | Source |
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Farnesyl acetic acid | Generator | 2-trans-6-trans-Farnesyl acetic acid | HMDB | (2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trien-1-yl acetate | HMDB | (2E,6E)-Farnesyl acetate | HMDB | (e,e)-Farnesyl acetate | HMDB | 2-trans-6-trans-Farnesyl acetate | HMDB | Acetic acid (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl ester | HMDB | Acetic acid (2E,6E)-farnesyl ester | HMDB | Acetic acid farnesyl ester | HMDB | all-trans-Farnesyl acetate | HMDB | trans,trans-Farnesol acetate | HMDB | trans,trans-Farnesyl acetate | HMDB | trans-2-trans-6-Farnesyl acetate | HMDB | 1-Acetoxy-3,7,11-trimethyl-2,6,10-dodecatriene | HMDB | 3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate | HMDB | Farnesol acetate | HMDB | Farnesylacetic acid, (e,e)-isomer | HMDB | Farnesylacetic acid | HMDB | Farnesylacetate | HMDB |
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Predicted Properties | |
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Chemical Formula | C17H28O2 |
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IUPAC name | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate |
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InChI Identifier | InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+ |
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InChI Key | ZGIGZINMAOQWLX-NCZFFCEISA-N |
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Isomeric SMILES | [H]\C(CC\C(C)=C(/[H])COC(C)=O)=C(\C)CCC=C(C)C |
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Average Molecular Weight | 264.409 |
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Monoisotopic Molecular Weight | 264.208930142 |
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Classification |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Farsesane sesquiterpenoid
- Sesquiterpenoid
- Fatty alcohol 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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Ontology | No ontology term |
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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 | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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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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Predicted GC-MS | 2-trans-6-trans-farnesyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2-trans-6-trans-farnesyl acetate, 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 | splash10-066r-1390000000-544966511594fa9b83c8 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aor-5950000000-38b02de88337a4caa3b0 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0lk9-9500000000-ea087ec7b687151c343f | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-4090000000-888b26730a0a02a8e184 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9030000000-eb86da7a12f9f1f77168 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9210000000-522fc1302742afe8b589 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-06di-2950000000-a47d983af62f859b8044 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ac1-5900000000-b86681cff7ddd1ecad61 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0apl-9300000000-9c2d8636fcc0b0e83190 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9020000000-98e574867ba8a275d968 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-10ce90895f77c934cb4c | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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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 | Not Available |
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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 | Not Available |
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EAFUS ID | Not Available |
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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 | 4128-17-0 |
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GoodScent ID | rw1290091 |
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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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oil |
- 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
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- 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.
| oily |
- 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 | |
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