Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 21:15:44 UTC |
---|
Update Date | 2022-03-07 02:54:49 UTC |
---|
HMDB ID | HMDB0036203 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol |
---|
Description | 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol is a sweet, creamy, and spicy tasting compound. Based on a literature review very few articles have been published on 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol. |
---|
Structure | CCOC1=C(O)C=CC(=C1)C1OCC(C)O1 InChI=1S/C12H16O4/c1-3-14-11-6-9(4-5-10(11)13)12-15-7-8(2)16-12/h4-6,8,12-13H,3,7H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)-phenol | HMDB | 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol, 9ci | HMDB | Ethyl vanillin propylene glycol acetal | HMDB | Ethyl vanillin propyleneglycol acetal | HMDB |
|
---|
Chemical Formula | C12H16O4 |
---|
Average Molecular Weight | 224.253 |
---|
Monoisotopic Molecular Weight | 224.104859 |
---|
IUPAC Name | 2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol |
---|
Traditional Name | 2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol |
---|
CAS Registry Number | 68527-76-4 |
---|
SMILES | CCOC1=C(O)C=CC(=C1)C1OCC(C)O1 |
---|
InChI Identifier | InChI=1S/C12H16O4/c1-3-14-11-6-9(4-5-10(11)13)12-15-7-8(2)16-12/h4-6,8,12-13H,3,7H2,1-2H3 |
---|
InChI Key | IFUIILQWHYHIEK-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenol ethers |
---|
Sub Class | Not Available |
---|
Direct Parent | Phenol ethers |
---|
Alternative Parents | |
---|
Substituents | - Phenoxy compound
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Monocyclic benzene moiety
- Meta-dioxolane
- Oxacycle
- Organoheterocyclic compound
- Ether
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | |
---|
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 IndicesUnderivatizedDerivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-055b-3910000000-162f6599a9498d6a71a3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol GC-MS (1 TMS) - 70eV, Positive | splash10-0uxr-3090000000-d64d94bdf0452156e44a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 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 - 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 10V, Positive-QTOF | splash10-004i-0490000000-30d506a86be98be7526c | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 20V, Positive-QTOF | splash10-004i-4950000000-241ef24993ef94d406ff | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 40V, Positive-QTOF | splash10-0a4i-3900000000-ae101d71fff4a45bdad7 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 10V, Negative-QTOF | splash10-00di-1290000000-401060a636d3eccb0b6c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 20V, Negative-QTOF | splash10-05fs-4940000000-830070403f3ed3cd0f68 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 40V, Negative-QTOF | splash10-02t9-1900000000-b50fd8f8ca2e4bd55953 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 10V, Positive-QTOF | splash10-004i-0790000000-7c40979bff97c5c8a0db | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 20V, Positive-QTOF | splash10-0a6r-0930000000-8cdf1153de8ad0c95f37 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 40V, Positive-QTOF | splash10-00di-2900000000-e6558270e6e2b7cf986e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 10V, Negative-QTOF | splash10-00di-0690000000-8daa32a56f488d27c35c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 20V, Negative-QTOF | splash10-0079-0900000000-f666c54812267cce11e5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 40V, Negative-QTOF | splash10-0pi3-2900000000-1cec3e26e40d73177ad4 | 2021-09-22 | 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 |
|
---|