| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-19 02:06:56 UTC |
|---|
| Update Date | 2016-11-09 01:09:37 UTC |
|---|
| Accession Number | CHEM005827 |
|---|
| Identification |
|---|
| Common Name | GERANYL FORMATE |
|---|
| Class | Small Molecule |
|---|
| Description | The formate ester of geraniol. |
|---|
| Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
- ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| (2E)-3,7-Dimethyl-2,6-octadien-1-ol, 1-formate | ChEBI | | Formic acid, geraniol ester | ChEBI | | Geraniol formate | ChEBI | | Geranyl formate | ChEBI | | Geranyl methanoate | ChEBI | | Neryl formate | ChEBI | | trans-3,7-Dimethyl-2,6-octadien-1-yl formate | ChEBI | | trans-3,7-Dimethyl-2,6-octadien-1-yl methanoate | ChEBI | | (2E)-3,7-Dimethyl-2,6-octadien-1-ol, 1-formic acid | Generator | | Formate, geraniol ester | Generator | | Geraniol formic acid | Generator | | Geranyl formic acid | Generator | | Geranyl methanoic acid | Generator | | Neryl formic acid | Generator | | trans-3,7-Dimethyl-2,6-octadien-1-yl formic acid | Generator | | trans-3,7-Dimethyl-2,6-octadien-1-yl methanoic acid | Generator | | (e)-Geranyl formic acid | Generator | | [(2E)-3,7-Dimethylocta-2,6-dienyl] formic acid | Generator |
|
|---|
| Chemical Formula | C11H18O2 |
|---|
| Average Molecular Mass | 182.263 g/mol |
|---|
| Monoisotopic Mass | 182.131 g/mol |
|---|
| CAS Registry Number | 105-86-2 |
|---|
| IUPAC Name | (2E)-3,7-dimethylocta-2,6-dien-1-yl formate |
|---|
| Traditional Name | geranyl formate |
|---|
| SMILES | [H]\C(COC=O)=C(\C)CCC=C(C)C |
|---|
| InChI Identifier | InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+ |
|---|
| InChI Key | FQMZVFJYMPNUCT-YRNVUSSQSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Fatty Acyls |
|---|
| Sub Class | Fatty alcohol esters |
|---|
| Direct Parent | Fatty alcohol esters |
|---|
| Alternative Parents | |
|---|
| 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
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0019-1900000000-06d3c97a8ca0a1cc8d1a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0019-7900000000-3bfc9be480877bab35e1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9100000000-28bc37ea6abd65905000 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-1900000000-ade5c751ea0a3e26ed3d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000x-7900000000-9eaa4f1b629cf5736854 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-171cc34cdc7bca93e068 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | 31648 |
|---|
| PubChem Compound ID | 5282109 |
|---|
| Kegg Compound ID | C12294 |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | |
|---|
