| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:15:42 UTC |
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| Update date | 2015-07-21 06:53:04 UTC |
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| Primary ID | FDB021434 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | (3-methylphenyl)methyl acetate |
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| Description | (3-Methylphenyl)methyl acetate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Based on a literature review very few articles have been published on (3-Methylphenyl)methyl acetate. |
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| CAS Number | 17369-57-2 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (3-Methylphenyl)methyl acetic acid | Generator | | 3-Methylbenzyl alcohol | HMDB | | Benzenemethanol, 3-methyl-, acetate | HMDB | | m-Methylbenzyl acetate | HMDB | | M-methylbenzyl acetate | biospider |
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| Predicted Properties | |
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| Chemical Formula | C10H12O2 |
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| IUPAC name | (3-methylphenyl)methyl acetate |
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| InChI Identifier | InChI=1S/C10H12O2/c1-8-4-3-5-10(6-8)7-12-9(2)11/h3-6H,7H2,1-2H3 |
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| InChI Key | QPTQLFCBVFKFLY-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(=O)OCC1=CC=CC(C)=C1 |
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| Average Molecular Weight | 164.2011 |
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| Monoisotopic Molecular Weight | 164.083729628 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzyloxycarbonyls |
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| Direct Parent | Benzyloxycarbonyls |
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| Alternative Parents | |
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| Substituents | - Benzyloxycarbonyl
- Toluene
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Biological location: Source: |
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| Role | Industrial application: Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 73.15%; H 7.37%; O 19.49% | DFC |
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| Melting Point | Mp 226° | DFC |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| GC-MS | (3-methylphenyl)methyl acetate, non-derivatized, GC-MS Spectrum | splash10-0ki6-9800000000-94cc9f0400be635d6dec | Spectrum | | GC-MS | (3-methylphenyl)methyl acetate, non-derivatized, GC-MS Spectrum | splash10-0ki6-9800000000-94cc9f0400be635d6dec | Spectrum | | Predicted GC-MS | (3-methylphenyl)methyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-4900000000-033abf8c00701543cc98 | Spectrum | | Predicted GC-MS | (3-methylphenyl)methyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | (3-methylphenyl)methyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-066r-0900000000-c966491537a91c134585 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0900000000-3a36a0634d8c9365f447 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-7900000000-f5d8d3844af4237fbe96 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-2900000000-df452b10a0efc02ce93d | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dl-5900000000-2e3d496ab38d1712bcf4 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-9999cc73b123348590c3 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03kc-3900000000-c31b8e9f5f1fa6f06def | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dl-3900000000-c12907ae6c7ae574ed95 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9200000000-4af2c28b5bc9e0f5884a | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-3c106ea74daaf9866ac9 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-2900000000-c08d30b81b9f04a9b956 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-9800000000-11047ca62e96c2419d8c | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 78550 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C07216 |
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| Pubchem Compound ID | 87083 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB41473 |
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| CRC / DFC (Dictionary of Food Compounds) ID | FCQ51-G:NTF49-H |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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