Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:11:28 UTC |
---|
Update date | 2019-11-26 03:10:46 UTC |
---|
Primary ID | FDB014796 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | 2-Isopropyl-5-methylphenol acetate |
---|
Description | 2-isopropyl-5-methylphenol acetate is a member of the class of compounds known as aromatic monoterpenoids. Aromatic monoterpenoids are monoterpenoids containing at least one aromatic ring. 2-isopropyl-5-methylphenol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-isopropyl-5-methylphenol acetate can be found in common thyme and pot marjoram, which makes 2-isopropyl-5-methylphenol acetate a potential biomarker for the consumption of these food products. |
---|
CAS Number | 528-79-0 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
5-Methyl-2-(propan-2-yl)phenyl acetic acid | Generator | 2-Isopropyl-5-methylphenol acetic acid | Generator | 2-Isopropyl-5-methylphenyl acetate | biospider | Acetyl thymol | biospider | Acetylthymol | biospider | O-acetylthymol | biospider | Phenol, 5-methyl-2-(1-methylethyl)-, 1-acetate | biospider | Phenol, 5-methyl-2-(1-methylethyl)-, acetate | biospider | Thimyl acetate | biospider | Thymol acetate | biospider | Thymol, acetate | biospider | Thymyl acetate | biospider |
|
---|
Predicted Properties | |
---|
Chemical Formula | C12H16O2 |
---|
IUPAC name | 5-methyl-2-(propan-2-yl)phenyl acetate |
---|
InChI Identifier | InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3 |
---|
InChI Key | WFMIUXMJJBBOGJ-UHFFFAOYSA-N |
---|
Isomeric SMILES | CC(C)C1=CC=C(C)C=C1OC(C)=O |
---|
Average Molecular Weight | 192.2542 |
---|
Monoisotopic Molecular Weight | 192.115029756 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Monoterpenoids |
---|
Direct Parent | Aromatic monoterpenoids |
---|
Alternative Parents | |
---|
Substituents | - P-cymene
- Aromatic monoterpenoid
- Monocyclic monoterpenoid
- Phenol ester
- Cumene
- Phenylpropane
- Phenoxy compound
- Toluene
- Benzenoid
- Monocyclic benzene moiety
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Ontology | No ontology term |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 74.97%; H 8.39%; O 16.64% | DFC |
---|
Melting Point | Not Available | |
---|
Boiling Point | Boiling Pt : 245 oC | DFC |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Not Available |
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-d06e6d5a1d1607ff6781 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f89-1900000000-877ff86a2536ca047238 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-3900000000-eea389b7b2bb015b2c72 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0007-0900000000-10ca9210ff1ef9156ef3 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0005-2900000000-3415eac2b74f1faf6c85 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053s-3900000000-dd1c83d1da61b16e0fd0 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-1900000000-0e529031d41a433be65f | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052e-1900000000-f11b347ced0e33e3f88a | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-054o-9600000000-ad5115659f440006eda9 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-8e96b658b999af249a3a | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052b-7900000000-b38d811318b7327d1fdb | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a5c-9700000000-459c311f58544a53d607 | 2021-10-21 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | Not Available |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | C09909 |
---|
Pubchem Compound ID | 68252 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
CRC / DFC (Dictionary of Food Compounds) ID | JVX23-D:JVX24-E |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | THYMYL-ACETATE |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | C00003065 |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
|
---|