Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 06:04:53 UTC |
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Update Date | 2016-11-09 01:15:59 UTC |
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Accession Number | CHEM019400 |
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Identification |
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Common Name | trans,trans-Farnesyl acetate |
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Class | Small Molecule |
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Description | Flavouring compound [Flavornet] |
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Contaminant Sources | - FooDB Chemicals
- ToxCast & Tox21 Chemicals
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | 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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Chemical Formula | C17H28O2 |
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Average Molecular Mass | 264.409 g/mol |
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Monoisotopic Mass | 264.209 g/mol |
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CAS Registry Number | 4128-17-0 |
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IUPAC Name | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate |
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Traditional Name | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate |
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SMILES | [H]\C(CC\C(C)=C(/[H])COC(C)=O)=C(\C)CCC=C(C)C |
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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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Chemical Taxonomy |
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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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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-066r-1390000000-544966511594fa9b83c8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aor-5950000000-38b02de88337a4caa3b0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0lk9-9500000000-ea087ec7b687151c343f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-4090000000-888b26730a0a02a8e184 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9030000000-eb86da7a12f9f1f77168 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9210000000-522fc1302742afe8b589 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-06di-2950000000-a47d983af62f859b8044 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ac1-5900000000-b86681cff7ddd1ecad61 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0apl-9300000000-9c2d8636fcc0b0e83190 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9020000000-98e574867ba8a275d968 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-10ce90895f77c934cb4c | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0240268 |
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FooDB ID | FDB029768 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00030247 |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 554014 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 638500 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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