Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:38 UTC |
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Update date | 2015-07-20 23:14:50 UTC |
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Primary ID | FDB015093 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | alpha,alpha-Dimethylphenethyl formate |
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Description | alpha,alpha-Dimethylphenethyl formate, also known as a,a-dimethylphenethyl formic acid, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. alpha,alpha-Dimethylphenethyl formate is a dry, green, and herbal tasting compound. Based on a literature review very few articles have been published on alpha,alpha-Dimethylphenethyl formate. |
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CAS Number | 10058-43-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C11H14O2 |
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IUPAC name | 2-methyl-1-phenylpropan-2-yl formate |
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InChI Identifier | InChI=1S/C11H14O2/c1-11(2,13-9-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
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InChI Key | CFSCYYFRHIBXMS-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)(CC1=CC=CC=C1)OC=O |
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Average Molecular Weight | 178.2277 |
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Monoisotopic Molecular Weight | 178.099379692 |
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Classification |
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Description | Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenylpropanes |
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Direct Parent | Phenylpropanes |
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Alternative Parents | |
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Substituents | - Phenylpropane
- 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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Ontology |
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Disposition | Biological location: Source: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | alpha,alpha-Dimethylphenethyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9100000000-45b9bc24b730ad1324d1 | Spectrum | Predicted GC-MS | alpha,alpha-Dimethylphenethyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0059-1900000000-18595c18d058cbcf3f79 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-3900000000-4f6a4bae54cc3d10f1c7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00l6-9800000000-03c22e395bf5685a0d82 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-1900000000-5123d086df4bf1c24360 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-3900000000-3808efcf2744cc1d2376 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-16d92fee62d57ee33d08 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001l-7900000000-f85494eba0474d139821 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9100000000-f4e0ca1ae575a62e6210 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-0b7c5e8ddbce6ca63b94 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-1900000000-0016963ddcc53035eba3 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000x-9300000000-4de9d168174dc8f28b33 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9100000000-61123acde3c5a0130517 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55386 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61464 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB36235 |
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CRC / DFC (Dictionary of Food Compounds) ID | DDJ57-O:JYC52-F |
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EAFUS ID | 1024 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1020861 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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