You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:34:30 UTC |
---|
Update Date | 2023-02-21 17:19:28 UTC |
---|
HMDB ID | HMDB0030063 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Benzyl propionate |
---|
Description | Benzyl propionate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl propionate is a sweet, apple, and balsam tasting compound. Benzyl propionate has been detected, but not quantified in, muskmelons (Cucumis melo). This could make benzyl propionate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Benzyl propionate. |
---|
Structure | InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 |
---|
Synonyms | Value | Source |
---|
Benzyl propionic acid | Generator | Benzyl N-propionate | HMDB | Benzyl propanoate | HMDB | Benzyl propionate (natrual) | HMDB | Enzyl N-propionate | HMDB | FEMA 2150 | HMDB | Phenylmethyl propanoate | HMDB | Phenylmethyl propionate | HMDB | Propanoic acid, phenylmethyl ester | HMDB | Propionic acid, benzyl ester | HMDB | Propionic acid, benzyl ester (6ci,7ci,8ci) | HMDB | Benzyl propanoic acid | Generator |
|
---|
Chemical Formula | C10H12O2 |
---|
Average Molecular Weight | 164.2011 |
---|
Monoisotopic Molecular Weight | 164.083729628 |
---|
IUPAC Name | benzyl propanoate |
---|
Traditional Name | benzyl propionate |
---|
CAS Registry Number | 122-63-4 |
---|
SMILES | CCC(=O)OCC1=CC=CC=C1 |
---|
InChI Identifier | InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 |
---|
InChI Key | VHOMAPWVLKRQAZ-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Benzyloxycarbonyls |
---|
Direct Parent | Benzyloxycarbonyls |
---|
Alternative Parents | |
---|
Substituents | - Benzyloxycarbonyl
- 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 | Liquid |
---|
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 propionate EI-B (Non-derivatized) | splash10-0a4l-9400000000-f4b445308e65b99d86be | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Benzyl propionate EI-B (Non-derivatized) | splash10-0a4l-7900000000-109613ef09be02e42d1a | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Benzyl propionate CI-B (Non-derivatized) | splash10-0a4l-9700000000-01d3d763e4951c304848 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Benzyl propionate EI-B (Non-derivatized) | splash10-054o-9300000000-a80032bb114fcc1ab469 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Benzyl propionate EI-B (Non-derivatized) | splash10-0a4l-9400000000-f4b445308e65b99d86be | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Benzyl propionate EI-B (Non-derivatized) | splash10-0a4l-7900000000-109613ef09be02e42d1a | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Benzyl propionate CI-B (Non-derivatized) | splash10-0a4l-9700000000-01d3d763e4951c304848 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Benzyl propionate EI-B (Non-derivatized) | splash10-054o-9300000000-a80032bb114fcc1ab469 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzyl propionate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-22008ecff63150eecc43 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzyl propionate 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 propionate 10V, Positive-QTOF | splash10-014i-4900000000-195744221b14d0e4b3bc | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl propionate 20V, Positive-QTOF | splash10-0a4i-9500000000-153742e483a92ea04598 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl propionate 40V, Positive-QTOF | splash10-0a6r-9000000000-98c0a5085b9a5550d216 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl propionate 10V, Negative-QTOF | splash10-08fr-5900000000-5871d9a5bff2968a1f72 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl propionate 20V, Negative-QTOF | splash10-0a4i-9600000000-6d1187842ba9653c9f5c | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl propionate 40V, Negative-QTOF | splash10-0a6r-9100000000-da647bb2b51e7cf12c0c | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl propionate 10V, Negative-QTOF | splash10-0a6r-6900000000-bfa64bec85df93eaf655 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl propionate 20V, Negative-QTOF | splash10-0adi-9400000000-8b19406ece0bc5fe091f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl propionate 40V, Negative-QTOF | splash10-004l-9000000000-a599fbfd0f6132fb9b47 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl propionate 10V, Positive-QTOF | splash10-0006-9200000000-4b7109f1dd5289327d3b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl propionate 20V, Positive-QTOF | splash10-0006-9000000000-b93d010869510eefd6df | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl propionate 40V, Positive-QTOF | splash10-0006-9000000000-c0dd3298f33d82a756b4 | 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 | FDB001371 |
---|
KNApSAcK ID | C00034453 |
---|
Chemspider ID | 28960 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 31219 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | rw1001772 |
---|
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.. .
|
---|