Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 02:57:15 UTC |
---|
Update Date | 2023-02-21 17:28:37 UTC |
---|
HMDB ID | HMDB0041283 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 1-(2-Furanyl)-1,3-butanedione |
---|
Description | 1-(2-Furanyl)-1,3-butanedione belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on 1-(2-Furanyl)-1,3-butanedione. |
---|
Structure | InChI=1S/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3 |
---|
Synonyms | Value | Source |
---|
1-(2-Furyl)-1,3-butanedione, 8ci | HMDB | 1-(2-FURYL)-2,3-butanedione | HMDB | 2-Furoylacetone | HMDB |
|
---|
Chemical Formula | C8H8O3 |
---|
Average Molecular Weight | 152.1473 |
---|
Monoisotopic Molecular Weight | 152.047344122 |
---|
IUPAC Name | 1-(furan-2-yl)butane-1,3-dione |
---|
Traditional Name | 1-(furan-2-yl)butane-1,3-dione |
---|
CAS Registry Number | 25790-35-6 |
---|
SMILES | CC(=O)CC(=O)C1=CC=CO1 |
---|
InChI Identifier | InChI=1S/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3 |
---|
InChI Key | GPYKJDYMMUIUFG-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbonyl compounds |
---|
Direct Parent | Aryl alkyl ketones |
---|
Alternative Parents | |
---|
Substituents | - Aryl alkyl ketone
- 1,3-diketone
- 1,3-dicarbonyl compound
- Heteroaromatic compound
- Furan
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | |
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
1-(2-Furanyl)-1,3-butanedione,1TMS,isomer #1 | CC(=CC(=O)C1=CC=CO1)O[Si](C)(C)C | 1405.7 | Semi standard non polar | 33892256 | 1-(2-Furanyl)-1,3-butanedione,1TMS,isomer #1 | CC(=CC(=O)C1=CC=CO1)O[Si](C)(C)C | 1408.7 | Standard non polar | 33892256 | 1-(2-Furanyl)-1,3-butanedione,1TMS,isomer #2 | C=C(CC(=O)C1=CC=CO1)O[Si](C)(C)C | 1343.5 | Semi standard non polar | 33892256 | 1-(2-Furanyl)-1,3-butanedione,1TMS,isomer #2 | C=C(CC(=O)C1=CC=CO1)O[Si](C)(C)C | 1375.5 | Standard non polar | 33892256 | 1-(2-Furanyl)-1,3-butanedione,1TBDMS,isomer #1 | CC(=CC(=O)C1=CC=CO1)O[Si](C)(C)C(C)(C)C | 1647.2 | Semi standard non polar | 33892256 | 1-(2-Furanyl)-1,3-butanedione,1TBDMS,isomer #1 | CC(=CC(=O)C1=CC=CO1)O[Si](C)(C)C(C)(C)C | 1617.6 | Standard non polar | 33892256 | 1-(2-Furanyl)-1,3-butanedione,1TBDMS,isomer #2 | C=C(CC(=O)C1=CC=CO1)O[Si](C)(C)C(C)(C)C | 1575.3 | Semi standard non polar | 33892256 | 1-(2-Furanyl)-1,3-butanedione,1TBDMS,isomer #2 | C=C(CC(=O)C1=CC=CO1)O[Si](C)(C)C(C)(C)C | 1583.2 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 1-(2-Furanyl)-1,3-butanedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-0005-9100000000-4307d1b5dc7e432b18da | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(2-Furanyl)-1,3-butanedione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 10V, Positive-QTOF | splash10-0udr-0900000000-b379ed85eef0fae034fa | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 20V, Positive-QTOF | splash10-0f79-1900000000-a94ab87fd1e4bcea6790 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 40V, Positive-QTOF | splash10-014i-9400000000-899bc47e8bee24cdf208 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 10V, Negative-QTOF | splash10-0udi-0900000000-3fb501a36dc051e7e2dc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 20V, Negative-QTOF | splash10-0udi-3900000000-9c551048543f634cc0a6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 40V, Negative-QTOF | splash10-0159-9300000000-e87a2a0f72481dde9264 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 10V, Positive-QTOF | splash10-0fr6-9300000000-d4452de8da1910d064d0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 20V, Positive-QTOF | splash10-00kp-9100000000-7e1d576ee613d1930bd6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 40V, Positive-QTOF | splash10-00n3-9000000000-a6a345d4778780534132 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 10V, Negative-QTOF | splash10-0uxr-9800000000-f3a9a7fad48d9487f95c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 20V, Negative-QTOF | splash10-014l-9100000000-6f09d1ed5b2297e66348 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 40V, Negative-QTOF | splash10-00kb-9000000000-e06cebded43e4a71c3f7 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
|
---|