| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 01:58:54 UTC |
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| Update Date | 2016-11-09 01:09:29 UTC |
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| Accession Number | CHEM005172 |
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| Identification |
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| Common Name | CITRONELLYL PHENYLACETATE |
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| Class | Small Molecule |
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| Description | Citronellyl alpha-toluate is a flavouring ingredient and flavour enhancer for fruit flavours. Not reported in nature. |
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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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| Citronellyl a-toluate | Generator | | Citronellyl a-toluic acid | Generator | | Citronellyl alpha-toluic acid | Generator | | Citronellyl α-toluate | Generator | | Citronellyl α-toluic acid | Generator | | 3,7-Dimethyl-6-octen-1-yl phenylacetate | HMDB | | 3,7-Dimethyl-6-octenyl benzeneacetate | HMDB | | 3,7-Dimethyl-6-octenyl phenylacetate | HMDB | | Acetic acid, phenyl-, 3,7-dimethyl-6-octenyl ester | HMDB | | Benzeneacetic acid, 3,7-dimethyl-6-octen-1-yl ester | HMDB | | Benzeneacetic acid, 3,7-dimethyl-6-octenyl ester | HMDB | | Citronellyl phenylacetate | HMDB | | e 2157 | HMDB | | FEMA 2315 | HMDB |
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| Chemical Formula | C18H26O2 |
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| Average Molecular Mass | 274.398 g/mol |
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| Monoisotopic Mass | 274.193 g/mol |
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| CAS Registry Number | 139-70-8 |
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| IUPAC Name | 3,7-dimethyloct-6-en-1-yl 2-phenylacetate |
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| Traditional Name | 3,7-dimethyloct-6-en-1-yl 2-phenylacetate |
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| SMILES | CC(CCOC(=O)CC1=CC=CC=C1)CCC=C(C)C |
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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/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3 |
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| InChI Key | CVJBFMVLVJZZMM-UHFFFAOYSA-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
- Monoterpenoid
- Monocyclic monoterpenoid
- Aromatic monoterpenoid
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9200000000-073702b258e1adfe291b | 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 | splash10-004i-2790000000-b80b9ebf5d1e9988ae87 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-5910000000-59459f13b0171cad74f2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9200000000-d3285050c4c3bcf49baf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00xr-1960000000-3cc848e5dff32cce0761 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-1910000000-91f60ec045db0c03d31e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014u-5900000000-dbca8249a000b0f9eecc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0190000000-f2c2f8f406e6a5f92302 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006x-9650000000-e1f54325e46d4d355368 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-088064f5b4177c2b53fc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00o9-9740000000-a67826ffcf76a8757933 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014l-9500000000-29d93ea0e54c4efc5f29 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-f9e0b64e0f46a9afadfd | 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 | HMDB0037230 |
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| FooDB ID | FDB016237 |
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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 | 8437 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 8767 |
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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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