Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 22:24:34 UTC |
---|
Update Date | 2022-03-07 02:55:13 UTC |
---|
HMDB ID | HMDB0037167 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 3-Ethyl-5-methyl-1,2-cyclopentanedione |
---|
Description | 3-Ethyl-5-methyl-1,2-cyclopentanedione belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 3-Ethyl-5-methyl-1,2-cyclopentanedione is a malty tasting compound. 3-Ethyl-5-methyl-1,2-cyclopentanedione has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 3-ethyl-5-methyl-1,2-cyclopentanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Ethyl-5-methyl-1,2-cyclopentanedione. |
---|
Structure | InChI=1S/C8H12O2/c1-3-6-4-5(2)7(9)8(6)10/h5-6H,3-4H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
3-Ethyl-2-hydroxy-5-methyl-2-cyclopenten-1-one | HMDB | 5-Ethyl-2-hydroxy-3-methyl-2-cyclopenten-1-one, 9ci | HMDB | FEMA 3454 | HMDB |
|
---|
Chemical Formula | C8H12O2 |
---|
Average Molecular Weight | 140.1797 |
---|
Monoisotopic Molecular Weight | 140.083729628 |
---|
IUPAC Name | 3-ethyl-5-methylcyclopentane-1,2-dione |
---|
Traditional Name | 3-ethyl-5-methylcyclopentane-1,2-dione |
---|
CAS Registry Number | 53263-58-4 |
---|
SMILES | CCC1CC(C)C(=O)C1=O |
---|
InChI Identifier | InChI=1S/C8H12O2/c1-3-6-4-5(2)7(9)8(6)10/h5-6H,3-4H2,1-2H3 |
---|
InChI Key | CMIUAOYKUMNWLW-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbonyl compounds |
---|
Direct Parent | Cyclic ketones |
---|
Alternative Parents | |
---|
Substituents | - Cyclic ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
|
---|
Molecular Framework | Aliphatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
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 |
---|
3-Ethyl-5-methyl-1,2-cyclopentanedione,1TMS,isomer #1 | CCC1CC(C)=C(O[Si](C)(C)C)C1=O | 1290.7 | Semi standard non polar | 33892256 | 3-Ethyl-5-methyl-1,2-cyclopentanedione,1TMS,isomer #1 | CCC1CC(C)=C(O[Si](C)(C)C)C1=O | 1280.1 | Standard non polar | 33892256 | 3-Ethyl-5-methyl-1,2-cyclopentanedione,1TMS,isomer #2 | CCC1=C(O[Si](C)(C)C)C(=O)C(C)C1 | 1295.4 | Semi standard non polar | 33892256 | 3-Ethyl-5-methyl-1,2-cyclopentanedione,1TMS,isomer #2 | CCC1=C(O[Si](C)(C)C)C(=O)C(C)C1 | 1276.2 | Standard non polar | 33892256 | 3-Ethyl-5-methyl-1,2-cyclopentanedione,2TMS,isomer #1 | CCC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C1 | 1470.0 | Semi standard non polar | 33892256 | 3-Ethyl-5-methyl-1,2-cyclopentanedione,2TMS,isomer #1 | CCC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C1 | 1555.6 | Standard non polar | 33892256 | 3-Ethyl-5-methyl-1,2-cyclopentanedione,1TBDMS,isomer #1 | CCC1CC(C)=C(O[Si](C)(C)C(C)(C)C)C1=O | 1527.7 | Semi standard non polar | 33892256 | 3-Ethyl-5-methyl-1,2-cyclopentanedione,1TBDMS,isomer #1 | CCC1CC(C)=C(O[Si](C)(C)C(C)(C)C)C1=O | 1496.8 | Standard non polar | 33892256 | 3-Ethyl-5-methyl-1,2-cyclopentanedione,1TBDMS,isomer #2 | CCC1=C(O[Si](C)(C)C(C)(C)C)C(=O)C(C)C1 | 1531.0 | Semi standard non polar | 33892256 | 3-Ethyl-5-methyl-1,2-cyclopentanedione,1TBDMS,isomer #2 | CCC1=C(O[Si](C)(C)C(C)(C)C)C(=O)C(C)C1 | 1489.5 | Standard non polar | 33892256 | 3-Ethyl-5-methyl-1,2-cyclopentanedione,2TBDMS,isomer #1 | CCC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)C1 | 1928.8 | Semi standard non polar | 33892256 | 3-Ethyl-5-methyl-1,2-cyclopentanedione,2TBDMS,isomer #1 | CCC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)C1 | 1902.5 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ethyl-5-methyl-1,2-cyclopentanedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-056r-9300000000-7cbadbf2097b06912bfb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ethyl-5-methyl-1,2-cyclopentanedione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ethyl-5-methyl-1,2-cyclopentanedione 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 - 3-Ethyl-5-methyl-1,2-cyclopentanedione 10V, Positive-QTOF | splash10-0006-0900000000-f2c25705175a4254be79 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-5-methyl-1,2-cyclopentanedione 20V, Positive-QTOF | splash10-006x-9500000000-045aeeb27a9a7d8378bb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-5-methyl-1,2-cyclopentanedione 40V, Positive-QTOF | splash10-0k9f-9000000000-5145be9c4c07c396b7c8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-5-methyl-1,2-cyclopentanedione 10V, Negative-QTOF | splash10-000i-0900000000-08dc296f342ccb0213e9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-5-methyl-1,2-cyclopentanedione 20V, Negative-QTOF | splash10-000i-0900000000-7b16b8c2665d24538ec3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-5-methyl-1,2-cyclopentanedione 40V, Negative-QTOF | splash10-0api-9300000000-013e70f7f2287bad7e27 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-5-methyl-1,2-cyclopentanedione 10V, Negative-QTOF | splash10-000i-0900000000-9e639b46825e6df52697 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-5-methyl-1,2-cyclopentanedione 20V, Negative-QTOF | splash10-03e9-9700000000-6b487dfef73fed4dac7a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-5-methyl-1,2-cyclopentanedione 40V, Negative-QTOF | splash10-0a4i-9100000000-15371cd5388db016bbbc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-5-methyl-1,2-cyclopentanedione 10V, Positive-QTOF | splash10-0006-6900000000-68d741e77871c6ecdf96 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-5-methyl-1,2-cyclopentanedione 20V, Positive-QTOF | splash10-0a4l-9200000000-06cc7a157a6b34023af1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-5-methyl-1,2-cyclopentanedione 40V, Positive-QTOF | splash10-0a4l-9100000000-8d44d58c43a5db31924d | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|