| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:09:28 UTC |
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| Update date | 2018-05-28 22:26:17 UTC |
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| Primary ID | FDB011106 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate |
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| Description | Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate, also known as methyl 3-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid, belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Based on a literature review very few articles have been published on Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate. |
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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 | C13H14O4 |
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| IUPAC name | methyl 3-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylate |
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| InChI Identifier | InChI=1S/C13H14O4/c1-7(2)12-11(14)9-6-8(13(15)16-3)4-5-10(9)17-12/h4-6,11-12,14H,1H2,2-3H3 |
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| InChI Key | ZQTUKLOPEQEDKS-UHFFFAOYSA-N |
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| Isomeric SMILES | COC(=O)C1=CC2=C(OC(C2O)C(C)=C)C=C1 |
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| Average Molecular Weight | 234.2479 |
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| Monoisotopic Molecular Weight | 234.089208936 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Coumarans |
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| Sub Class | Not Available |
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| Direct Parent | Coumarans |
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| Alternative Parents | |
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| Substituents | - Coumaran
- Alkyl aryl ether
- Benzenoid
- Methyl ester
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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 | Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002f-9550000000-0bdffc4aa5105455dcc6 | Spectrum | | Predicted GC-MS | Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00bc-9050000000-0e680ee71121714a62b0 | Spectrum | | Predicted GC-MS | Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate, 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 | splash10-000i-0190000000-41943b70d67c8e4ee2f4 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fgc-6690000000-c71189d6fe74c85ce9ae | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05fr-4900000000-d69be69227c6101c477e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-074bf6ebe578007a6ca7 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-1190000000-08eddf0ee04586a6bb37 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-3910000000-7b2b8009ccdea462c6d9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-517cac6609b86ecea254 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-005i-0910000000-da1d8f2e5ad9b9239aec | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06us-1910000000-3336ce6754395d99fe08 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0290000000-e09dc1bb565f5364003e | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ktr-1970000000-cdd2513f3727e42db5a1 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4r-9400000000-8ddaea50aa181d2d8ebb | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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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 | HMDB33109 |
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| CRC / DFC (Dictionary of Food Compounds) ID | FYQ64-K:FYX91-Z |
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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 | 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 | 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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