Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:42:16 UTC |
---|
Update Date | 2023-02-21 17:20:20 UTC |
---|
HMDB ID | HMDB0031312 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Benzyl ethyl ether |
---|
Description | Benzyl ethyl ether belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Benzyl ethyl ether is a fruity, pineapple, and powerful tasting compound. Benzyl ethyl ether has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make benzyl ethyl ether a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Benzyl ethyl ether. |
---|
Structure | InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 |
---|
Synonyms | Value | Source |
---|
(Ethoxymethyl)-benzene | HMDB | (Ethoxymethyl)benzene | HMDB | (Ethoxymethyl)benzene, 9ci | HMDB | Benzyl ethyl oxide | HMDB | Ether, benzyl ethyl | HMDB | Ether, benzyl ethyl (8ci) | HMDB | Ethoxymethyl-benzene | HMDB | Ethyl benzyl ether | HMDB | FEMA 2144 | HMDB |
|
---|
Chemical Formula | C9H12O |
---|
Average Molecular Weight | 136.191 |
---|
Monoisotopic Molecular Weight | 136.088815006 |
---|
IUPAC Name | (ethoxymethyl)benzene |
---|
Traditional Name | benzyl ethyl ether |
---|
CAS Registry Number | 539-30-0 |
---|
SMILES | CCOCC1=CC=CC=C1 |
---|
InChI Identifier | InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 |
---|
InChI Key | AXPZDYVDTMMLNB-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Benzylethers |
---|
Direct Parent | Benzylethers |
---|
Alternative Parents | |
---|
Substituents | - Benzylether
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 |
---|
Experimental GC-MS | GC-MS Spectrum - Benzyl ethyl ether EI-B (Non-derivatized) | splash10-0006-9000000000-8b4140c12301419c1c80 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Benzyl ethyl ether EI-B (Non-derivatized) | splash10-0006-9000000000-8b4140c12301419c1c80 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzyl ethyl ether GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-2987d79e9713706b090f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzyl ethyl ether 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 - Benzyl ethyl ether 10V, Positive-QTOF | splash10-000i-4900000000-2dcd1ac18a23bc16a651 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl ethyl ether 20V, Positive-QTOF | splash10-000f-9500000000-f3a153bb5473d148a658 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl ethyl ether 40V, Positive-QTOF | splash10-0006-9000000000-40834f7a1014a46ed692 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl ethyl ether 10V, Negative-QTOF | splash10-000i-1900000000-3bae85b308b7fd30a682 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl ethyl ether 20V, Negative-QTOF | splash10-000i-6900000000-0b91109f090201090f1d | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl ethyl ether 40V, Negative-QTOF | splash10-004j-9100000000-dabd7bd41c58090fd913 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl ethyl ether 10V, Positive-QTOF | splash10-0006-9000000000-47d2029de8830d06652e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl ethyl ether 20V, Positive-QTOF | splash10-0006-9000000000-47d2029de8830d06652e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl ethyl ether 40V, Positive-QTOF | splash10-0006-9000000000-ffd11be648980dc82ace | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl ethyl ether 10V, Negative-QTOF | splash10-002o-9400000000-8ccbeb2e87ae9226cd82 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl ethyl ether 20V, Negative-QTOF | splash10-0006-9000000000-f39da7e162591156c323 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl ethyl ether 40V, Negative-QTOF | splash10-002f-9000000000-f8a374ff4eb3024041ba | 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]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | 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 | FDB003369 |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 21105860 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 10873 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | rw1011671 |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - Arumugam S, Popik VV: Dual reactivity of hydroxy- and methoxy- substituted o-quinone methides in aqueous solutions: hydration versus tautomerization. J Org Chem. 2010 Nov 5;75(21):7338-46. doi: 10.1021/jo101613t. [PubMed:20925363 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
---|