Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 22:56:33 UTC |
---|
Update Date | 2023-02-21 17:25:56 UTC |
---|
HMDB ID | HMDB0037680 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 2-Methylphenyl 2-methylpropanoate |
---|
Description | 2-Methylphenyl 2-methylpropanoate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 2-Methylphenyl 2-methylpropanoate is a berry, medical, and phenolic tasting compound. Based on a literature review very few articles have been published on 2-Methylphenyl 2-methylpropanoate. |
---|
Structure | InChI=1S/C11H14O2/c1-8(2)11(12)13-10-7-5-4-6-9(10)3/h4-8H,1-3H3 |
---|
Synonyms | Value | Source |
---|
2-Methylphenyl 2-methylpropanoic acid | Generator | FEMA 3753 | HMDB | Isobutyric acid, 2-methylphenyl ester | HMDB | O-Cresyl isobutyrate | HMDB | O-Methylphenyl isobutyrate | HMDB | O-Tolyl 2-methylpropanoate | HMDB | O-Tolyl isobutyrate | HMDB | Propanoic acid, 2-methyl-, 2-methylphenyl ester | HMDB |
|
---|
Chemical Formula | C11H14O2 |
---|
Average Molecular Weight | 178.2277 |
---|
Monoisotopic Molecular Weight | 178.099379692 |
---|
IUPAC Name | 2-methylphenyl 2-methylpropanoate |
---|
Traditional Name | 2-methylphenyl 2-methylpropanoate |
---|
CAS Registry Number | 36438-54-7 |
---|
SMILES | CC(C)C(=O)OC1=CC=CC=C1C |
---|
InChI Identifier | InChI=1S/C11H14O2/c1-8(2)11(12)13-10-7-5-4-6-9(10)3/h4-8H,1-3H3 |
---|
InChI Key | FDJBDZVTTXWIQM-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenol esters |
---|
Sub Class | Not Available |
---|
Direct Parent | Phenol esters |
---|
Alternative Parents | |
---|
Substituents | - Phenol ester
- Phenoxy compound
- Toluene
- Monocyclic benzene moiety
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- 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 | Not Available |
---|
Experimental Molecular Properties | |
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methylphenyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-9700000000-225b6c8cba9345c0e167 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methylphenyl 2-methylpropanoate 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-Methylphenyl 2-methylpropanoate 10V, Positive-QTOF | splash10-004i-3900000000-a000fb0758992b3605e1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 20V, Positive-QTOF | splash10-00fu-9300000000-465f9b44647c5e110efe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 40V, Positive-QTOF | splash10-05fu-9000000000-f9910f0f04a8db133a0d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 10V, Negative-QTOF | splash10-004i-0900000000-a65d1710b32891a169be | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 20V, Negative-QTOF | splash10-004i-1900000000-55d668780a5670b44668 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 40V, Negative-QTOF | splash10-0aou-9400000000-281d5b1087124f13e7ad | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 10V, Negative-QTOF | splash10-004i-0900000000-01d88f27a46a7d4da891 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 20V, Negative-QTOF | splash10-0a4i-1900000000-075914589160f54f5c27 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 40V, Negative-QTOF | splash10-0a4l-9700000000-5bccf8458f8c70a87f65 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 10V, Positive-QTOF | splash10-0a4i-2900000000-55e47718c99d52d38cfb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 20V, Positive-QTOF | splash10-0006-9300000000-d457c79661b62dec30da | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 40V, Positive-QTOF | splash10-0006-9000000000-58aae1def5708cd287ec | 2021-09-22 | 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 |
|
---|
Biological Properties |
---|
Cellular Locations | |
---|
Biospecimen Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| Not Available |
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | FDB016807 |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 55811 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 61954 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | rw1038081 |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
---|