Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:52:30 UTC |
---|
Update Date | 2023-02-21 17:22:44 UTC |
---|
HMDB ID | HMDB0032891 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 1-(4-Methoxyphenyl)-2-propanone |
---|
Description | 1-(4-Methoxyphenyl)-2-propanone belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-(4-Methoxyphenyl)-2-propanone is a sweet, anisic, and balsam tasting compound. 1-(4-Methoxyphenyl)-2-propanone is found, on average, in the highest concentration within anises (Pimpinella anisum). 1-(4-Methoxyphenyl)-2-propanone has also been detected, but not quantified in, fennels (Foeniculum vulgare) and herbs and spices. This could make 1-(4-methoxyphenyl)-2-propanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(4-Methoxyphenyl)-2-propanone. |
---|
Structure | InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
1-(4-Methoxyphenyl)acetone | ChEMBL, HMDB | (P-Methoxyphenyl)-2-propanone | HMDB | 1-(P-Anisyl)-2-propanone | HMDB | 1-(P-Methoxyphenyl)-2-propanone | HMDB | 4'-Methoxyphenyl-2-propanone | HMDB | 4-Methoxybenzyl methyl ketone | HMDB | 4-Methoxyphenoxyacetone | HMDB | 4-Methoxyphenylacetone | HMDB | Anisketone | HMDB | Anisyl ketone | HMDB | Anisyl methyl ketone | HMDB | Anisylacetone? | HMDB | FEMA 2674 | HMDB | P-Acetonylanisole | HMDB | P-Methoxybenzyl methyl ketone | HMDB | P-Methoxyphenylacetone | HMDB |
|
---|
Chemical Formula | C10H12O2 |
---|
Average Molecular Weight | 164.2011 |
---|
Monoisotopic Molecular Weight | 164.083729628 |
---|
IUPAC Name | 1-(4-methoxyphenyl)propan-2-one |
---|
Traditional Name | 1-(4-methoxyphenyl)propan-2-one |
---|
CAS Registry Number | 122-84-9 |
---|
SMILES | COC1=CC=C(CC(C)=O)C=C1 |
---|
InChI Identifier | InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3 |
---|
InChI Key | WFWKNGZODAOLEO-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Phenylpropanes |
---|
Direct Parent | Phenylpropanes |
---|
Alternative Parents | |
---|
Substituents | - Phenylpropane
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- Alkyl aryl ether
- Ketone
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
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-(4-Methoxyphenyl)-2-propanone,1TMS,isomer #1 | COC1=CC=C(C=C(C)O[Si](C)(C)C)C=C1 | 1629.0 | Semi standard non polar | 33892256 | 1-(4-Methoxyphenyl)-2-propanone,1TMS,isomer #1 | COC1=CC=C(C=C(C)O[Si](C)(C)C)C=C1 | 1593.2 | Standard non polar | 33892256 | 1-(4-Methoxyphenyl)-2-propanone,1TMS,isomer #2 | C=C(CC1=CC=C(OC)C=C1)O[Si](C)(C)C | 1537.5 | Semi standard non polar | 33892256 | 1-(4-Methoxyphenyl)-2-propanone,1TMS,isomer #2 | C=C(CC1=CC=C(OC)C=C1)O[Si](C)(C)C | 1502.8 | Standard non polar | 33892256 | 1-(4-Methoxyphenyl)-2-propanone,1TBDMS,isomer #1 | COC1=CC=C(C=C(C)O[Si](C)(C)C(C)(C)C)C=C1 | 1879.1 | Semi standard non polar | 33892256 | 1-(4-Methoxyphenyl)-2-propanone,1TBDMS,isomer #1 | COC1=CC=C(C=C(C)O[Si](C)(C)C(C)(C)C)C=C1 | 1823.5 | Standard non polar | 33892256 | 1-(4-Methoxyphenyl)-2-propanone,1TBDMS,isomer #2 | C=C(CC1=CC=C(OC)C=C1)O[Si](C)(C)C(C)(C)C | 1747.9 | Semi standard non polar | 33892256 | 1-(4-Methoxyphenyl)-2-propanone,1TBDMS,isomer #2 | C=C(CC1=CC=C(OC)C=C1)O[Si](C)(C)C(C)(C)C | 1712.2 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Experimental GC-MS | GC-MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone EI-B (Non-derivatized) | splash10-00di-4900000000-19395666ea4a7facf293 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone EI-B (Non-derivatized) | splash10-00di-5900000000-44778fdb56d419362f0b | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone EI-B (Non-derivatized) | splash10-00di-4900000000-19395666ea4a7facf293 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone EI-B (Non-derivatized) | splash10-00di-5900000000-44778fdb56d419362f0b | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9800000000-2d12abd5e7d647020c7a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 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-(4-Methoxyphenyl)-2-propanone 10V, Positive-QTOF | splash10-014j-0900000000-84e15041ea5d7e701c3b | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 20V, Positive-QTOF | splash10-00kb-0900000000-d805085c618e330cc26b | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 40V, Positive-QTOF | splash10-014m-3900000000-01602a888dae5edd57d3 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 10V, Negative-QTOF | splash10-03di-0900000000-ad761c8660e75da8bcc9 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 20V, Negative-QTOF | splash10-03di-0900000000-ef34c269fe492fbdd01e | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 40V, Negative-QTOF | splash10-0002-2900000000-20f8d2a119641f8e6f12 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 10V, Positive-QTOF | splash10-00xr-0900000000-ac8aefbba6143fc77a71 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 20V, Positive-QTOF | splash10-00dm-4900000000-46b49a572af7a0234c21 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 40V, Positive-QTOF | splash10-002f-9300000000-1295651572f4022f4108 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 10V, Negative-QTOF | splash10-03kc-4900000000-42dbfb5d4d9cace8b980 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 20V, Negative-QTOF | splash10-0596-5900000000-d9bf913c323d4d0f60ef | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 40V, Negative-QTOF | splash10-0006-9100000000-66e26f8f0fa944690912 | 2021-09-25 | 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 |
|
---|