| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:06:54 UTC |
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| Update Date | 2016-11-09 01:09:37 UTC |
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| Accession Number | CHEM005823 |
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| Identification |
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| Common Name | GERANYL ACETOACETATE |
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| Class | Small Molecule |
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| Description | A monoterpenoid that is the carboxylic ester obtained by the formal condensation of geraniol with acetoacetic acid. |
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| Contaminant Sources | - EAFUS Chemicals
- FooDB 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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| Acetoacetic acid-(3,7-dimethyl-octa-2,6-dienyl ester) | ChEBI | | Acetoacetate-(3,7-dimethyl-octa-2,6-dienyl ester) | Generator | | Geranyl acetoacetic acid | Generator | | [(2E)-3,7-Dimethylocta-2,6-dienyl] 3-oxobutanoic acid | Generator |
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| Chemical Formula | C14H22O3 |
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| Average Molecular Mass | 238.327 g/mol |
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| Monoisotopic Mass | 238.157 g/mol |
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| CAS Registry Number | 10032-00-5 |
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| IUPAC Name | (2E)-3,7-dimethylocta-2,6-dien-1-yl 3-oxobutanoate |
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| Traditional Name | (2E)-3,7-dimethylocta-2,6-dien-1-yl 3-oxobutanoate |
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| SMILES | [H]\C(COC(=O)CC(C)=O)=C(\C)CCC=C(C)C |
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| InChI Identifier | InChI=1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3/b12-8+ |
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| InChI Key | RYILZWKGLGVPOC-XYOKQWHBSA-N |
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| Chemical Taxonomy |
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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
- Acyclic monoterpenoid
- Monoterpenoid
- Beta-keto acid
- Fatty acid ester
- 1,3-dicarbonyl compound
- Keto acid
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-4980000000-5a20efed2a8932bf1541 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9810000000-d8ccfeeb76f3ff0e4b4b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9200000000-996f3f208eac67f4a656 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0019-8790000000-8413428ed95ab7b59446 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pc0-9610000000-ca2778fbbafd452fc421 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a59-9300000000-10769f8e45916c183db0 | 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 | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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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 | Not Available |
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| ChEBI ID | 85255 |
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| PubChem Compound ID | 5956805 |
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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 | Not Available |
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