| Record Information |
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| Version | 1.0 |
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| Creation date | 2012-01-13 17:26:29 UTC |
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| Update date | 2015-07-21 07:01:54 UTC |
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| Primary ID | FDB029926 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate |
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| Description | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review very few articles have been published on Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C12H16O5 |
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| IUPAC name | propan-2-yl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate |
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| InChI Identifier | InChI=1S/C12H16O5/c1-7(2)17-12(16)11(15)6-8-3-4-9(13)10(14)5-8/h3-5,7,11,13-15H,6H2,1-2H3 |
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| InChI Key | ZYFWDUKUSGLMGL-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)OC(=O)C(O)CC1=CC(O)=C(O)C=C1 |
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| Average Molecular Weight | 240.2524 |
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| Monoisotopic Molecular Weight | 240.099773622 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenols |
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| Sub Class | Benzenediols |
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| Direct Parent | Catechols |
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| Alternative Parents | |
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| Substituents | - Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- 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 | Source: Biological location: |
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| Role | 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 | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uk9-3900000000-609823490e9cea044dd9 | Spectrum | | Predicted GC-MS | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014l-3019100000-098391a4d5eb8ce70356 | Spectrum | | Predicted GC-MS | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate, 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 | splash10-022c-4980000000-87c60e08d08dcea89054 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03k9-5910000000-898016e3044752e00d21 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-085bc83f5f0745fdfa2f | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4r-9380000000-cd134a736f3b45c716d1 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9200000000-ba412f97fc2968a7b2e5 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-512d3ae495971962a2a1 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0079-6390000000-ff740186112d1b148060 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-7910000000-6e1a5cc219cc95bca68a | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-9800000000-fd4c4b7a5bc0ff277976 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0790000000-969fb74fd59ea23f67c7 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fki-0900000000-0567c32218dd2c4075d8 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0abc-4900000000-16ebf6d96f9921f4a272 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 23254884 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 44234503 |
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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 | HMDB41756 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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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 | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | 1047 |
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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 | Not Available |
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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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