| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:25:09 UTC |
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| Update Date | 2016-11-09 01:09:55 UTC |
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| Accession Number | CHEM007403 |
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| Identification |
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| Common Name | RHODINYL PHENYLACETATE |
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| Class | Small Molecule |
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| Description | A carboxylic ester resulting from the formal condensation of phenylacetic acid with (3S)-3,7-dimethyloct-7-en-1-ol. |
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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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| (3S)-3,7-Dimethyloct-7-enyl-2-phenylacetate | ChEBI | | (S)-3,7-Dimethyl-7-octenyl benzeneacetate | ChEBI | | (S)-3,7-Dimethyloct-7-enyl phenylacetate | ChEBI | | [(3S)-3,7-Dimethyloct-7-enyl] 2-phenylacetate | ChEBI | | Rhodinyl phenylacetate | ChEBI | | (3S)-3,7-Dimethyloct-7-enyl-2-phenylacetic acid | Generator | | (S)-3,7-Dimethyl-7-octenyl benzeneacetic acid | Generator | | (S)-3,7-Dimethyloct-7-enyl phenylacetic acid | Generator | | [(3S)-3,7-Dimethyloct-7-enyl] 2-phenylacetic acid | Generator | | Rhodinyl phenylacetic acid | Generator | | (3S)-3,7-Dimethyloct-7-en-1-yl phenylacetic acid | Generator |
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| Chemical Formula | C18H26O2 |
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| Average Molecular Mass | 274.404 g/mol |
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| Monoisotopic Mass | 274.193 g/mol |
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| CAS Registry Number | 10486-14-3 |
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| IUPAC Name | (3S)-3,7-dimethyloct-7-en-1-yl 2-phenylacetate |
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| Traditional Name | (3S)-3,7-dimethyloct-7-en-1-yl 2-phenylacetate |
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| SMILES | [H][C@](C)(CCCC(C)=C)CCOC(=O)CC1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3/t16-/m0/s1 |
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| InChI Key | SKZDJVXLRPCFQC-INIZCTEOSA-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
- Benzenoid
- Monocyclic benzene moiety
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-004i-2790000000-949a7438c03490828831 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-6910000000-ffd9e9683692a56af8ee | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9200000000-222715e7d198c7eae25d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00xr-1960000000-150d383efe3e1ee15adf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-1910000000-4e3d3b249d66cdbaef5b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014u-5900000000-05da80f844951a88383d | 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 | 142274 |
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| PubChem Compound ID | 23623724 |
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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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