Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 02:05:01 UTC |
---|
Update Date | 2023-02-21 17:28:18 UTC |
---|
HMDB ID | HMDB0040526 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 3,4,4-Trimethyl-1,2-cyclopentanedione |
---|
Description | 3,4,4-Trimethyl-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. 3,4,4-Trimethyl-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 3,4,4-trimethyl-1,2-cyclopentanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4,4-Trimethyl-1,2-cyclopentanedione. |
---|
Structure | InChI=1S/C8H12O2/c1-5-7(10)6(9)4-8(5,2)3/h10H,4H2,1-3H3 |
---|
Synonyms | Value | Source |
---|
2-Hydroxy-3,4,4-trimethyl-2-cyclopenten-1-one | HMDB |
|
---|
Chemical Formula | C8H12O2 |
---|
Average Molecular Weight | 140.1797 |
---|
Monoisotopic Molecular Weight | 140.083729628 |
---|
IUPAC Name | 2-hydroxy-3,4,4-trimethylcyclopent-2-en-1-one |
---|
Traditional Name | 2-hydroxy-3,4,4-trimethylcyclopent-2-en-1-one |
---|
CAS Registry Number | 86702-81-0 |
---|
SMILES | CC1=C(O)C(=O)CC1(C)C |
---|
InChI Identifier | InChI=1S/C8H12O2/c1-5-7(10)6(9)4-8(5,2)3/h10H,4H2,1-3H3 |
---|
InChI Key | LTRJTLUJZFBIEN-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
- Enol
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
|
---|
Molecular Framework | Aliphatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
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 |
---|
3,4,4-Trimethyl-1,2-cyclopentanedione,1TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C(=O)CC1(C)C | 1283.9 | Semi standard non polar | 33892256 | 3,4,4-Trimethyl-1,2-cyclopentanedione,1TMS,isomer #2 | CC1=C(O)C(O[Si](C)(C)C)=CC1(C)C | 1291.0 | Semi standard non polar | 33892256 | 3,4,4-Trimethyl-1,2-cyclopentanedione,2TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC1(C)C | 1392.2 | Semi standard non polar | 33892256 | 3,4,4-Trimethyl-1,2-cyclopentanedione,2TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC1(C)C | 1401.5 | Standard non polar | 33892256 | 3,4,4-Trimethyl-1,2-cyclopentanedione,1TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C(=O)CC1(C)C | 1524.7 | Semi standard non polar | 33892256 | 3,4,4-Trimethyl-1,2-cyclopentanedione,1TBDMS,isomer #2 | CC1=C(O)C(O[Si](C)(C)C(C)(C)C)=CC1(C)C | 1492.9 | Semi standard non polar | 33892256 | 3,4,4-Trimethyl-1,2-cyclopentanedione,2TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC1(C)C | 1823.2 | Semi standard non polar | 33892256 | 3,4,4-Trimethyl-1,2-cyclopentanedione,2TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC1(C)C | 1753.0 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,4-Trimethyl-1,2-cyclopentanedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-0btc-9200000000-8d54fc10534874218d8e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,4-Trimethyl-1,2-cyclopentanedione GC-MS (1 TMS) - 70eV, Positive | splash10-0592-9600000000-346c9ac818bcabd03ec6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,4-Trimethyl-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 - 3,4,4-Trimethyl-1,2-cyclopentanedione 10V, Positive-QTOF | splash10-0006-0900000000-e2ac0c91dc2f06c3b35e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,4-Trimethyl-1,2-cyclopentanedione 20V, Positive-QTOF | splash10-014l-9500000000-64d386451e4f7af00570 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,4-Trimethyl-1,2-cyclopentanedione 40V, Positive-QTOF | splash10-014i-9000000000-2566a0c87a9381e4f7be | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,4-Trimethyl-1,2-cyclopentanedione 10V, Negative-QTOF | splash10-000i-0900000000-c81551f418a6e4693367 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,4-Trimethyl-1,2-cyclopentanedione 20V, Negative-QTOF | splash10-000i-1900000000-e4b7ade85f6c31e0b611 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,4-Trimethyl-1,2-cyclopentanedione 40V, Negative-QTOF | splash10-053u-9200000000-6e53611e48885c49a4f2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,4-Trimethyl-1,2-cyclopentanedione 10V, Positive-QTOF | splash10-0006-4900000000-23c216121d2661b16256 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,4-Trimethyl-1,2-cyclopentanedione 20V, Positive-QTOF | splash10-0a4l-9000000000-0fd635ebe16d6479f032 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,4-Trimethyl-1,2-cyclopentanedione 40V, Positive-QTOF | splash10-00kf-9000000000-5e4c2e276d021f43aab0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,4-Trimethyl-1,2-cyclopentanedione 10V, Negative-QTOF | splash10-000i-0900000000-12a5ab1d6612b1268d64 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,4-Trimethyl-1,2-cyclopentanedione 20V, Negative-QTOF | splash10-000i-3900000000-4367f5af298690fd8745 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,4-Trimethyl-1,2-cyclopentanedione 40V, Negative-QTOF | splash10-006x-9600000000-d884dc8a88672aa56df1 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C 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+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 |
|
---|