| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:08:01 UTC |
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| Update date | 2020-02-24 19:10:52 UTC |
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| Primary ID | FDB008302 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Acrylic acid |
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| Description | Acrylic acid, also known as 2-propenoic acid or acrylate, belongs to the class of organic compounds known as acrylic acids. These are organic compounds containing acrylic acid CH2=CHCO2H. Acrylic acid exists in all living organisms, ranging from bacteria to humans. Acrylic acid has been detected, but not quantified in, pineapples (Ananas comosus). This could make acrylic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Acrylic acid. |
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| CAS Number | 79-10-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C3H4O2 |
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| IUPAC name | prop-2-enoic acid |
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| InChI Identifier | InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5) |
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| InChI Key | NIXOWILDQLNWCW-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)C=C |
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| Average Molecular Weight | 72.0627 |
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| Monoisotopic Molecular Weight | 72.021129372 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as acrylic acids. These are organic compounds containing acrylic acid CH2=CHCO2H. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Acrylic acids and derivatives |
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| Direct Parent | Acrylic acids |
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| Alternative Parents | |
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| Substituents | - Acrylic acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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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 | Acrylic acid, non-derivatized, GC-MS Spectrum | splash10-00b9-9000000000-ebdb7274700971cd6f14 | Spectrum | | GC-MS | Acrylic acid, non-derivatized, GC-MS Spectrum | splash10-00b9-9000000000-ebdb7274700971cd6f14 | Spectrum | | Predicted GC-MS | Acrylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-9000000000-0699bc1a72211c124b60 | Spectrum | | Predicted GC-MS | Acrylic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05di-9100000000-9bb15bc91b0dbc41366e | Spectrum | | Predicted GC-MS | Acrylic acid, 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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| MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-00di-9000000000-cc4e478e1301778cd785 | 2017-09-14 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-00di-9000000000-e516a2a0fc66993edc39 | 2017-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05fr-9000000000-03ea2b65243048d48e73 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0adi-9000000000-930c69d5a821060550f7 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9000000000-325d5750ffad7fd1e4db | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-1692fe79b4f0bd127e1a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-145a2180b79b5fc678c8 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-9000000000-8ef27af021e3e37a326d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-85ee1d7f8db31720e3cf | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-85ee1d7f8db31720e3cf | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-4e32b50451337c7993fb | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-03b32f0d2a31bee0e617 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-03b32f0d2a31bee0e617 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-03b32f0d2a31bee0e617 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C00511 |
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| Pubchem Compound ID | 6581 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 18308 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | DB02579 |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | DFS27-M:DFS27-M |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | ACRYLIC-ACID |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00034423 |
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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 | Acrylic_acid |
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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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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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