Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:15 UTC |
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Update date | 2015-07-20 23:25:44 UTC |
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Primary ID | FDB016124 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Piperonyl isobutyrate |
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Description | Piperonyl isobutyrate belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Piperonyl isobutyrate is a berry, fruity, and heliotrope tasting compound. Based on a literature review very few articles have been published on Piperonyl isobutyrate. |
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CAS Number | 5461-08-5 |
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Structure | |
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Synonyms | Synonym | Source |
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Piperonyl isobutyric acid | Generator | 1,3-Benzodioxole-5-methanol isobutyrate | MeSH | 1,3-Benzodioxol-5-ylmethyl 2-methylpropanoate | HMDB | 1,3-Benzodioxol-5-ylmethyl isobutyrate | HMDB | 3,4-Methylenedioxybenzyl 2-methylpropanoate | HMDB | FEMA 2913 | HMDB | Heliotropyl 2-methylpropanoate | HMDB | Isobutyric acid 3,4-methylenedioxybenzyl ester | HMDB | Piperonyl 2-methylpropanoate | HMDB | Propanoic acid, 2-methyl-, 1,3-benzodioxol-5-ylmethyl ester | HMDB | (2H-1,3-Benzodioxol-5-yl)methyl 2-methylpropanoic acid | Generator | Piperonyl isobutyrate | MeSH |
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Predicted Properties | |
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Chemical Formula | C12H14O4 |
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IUPAC name | 2H-1,3-benzodioxol-5-ylmethyl 2-methylpropanoate |
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InChI Identifier | InChI=1S/C12H14O4/c1-8(2)12(13)14-6-9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,6-7H2,1-2H3 |
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InChI Key | RQULTIASPCVEFO-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C(=O)OCC1=CC2=C(OCO2)C=C1 |
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Average Molecular Weight | 222.2372 |
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Monoisotopic Molecular Weight | 222.089208936 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodioxoles |
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Sub Class | Not Available |
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Direct Parent | Benzodioxoles |
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Alternative Parents | |
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Substituents | - Benzodioxole
- Benzenoid
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Source: Biological location: |
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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 64.85%; H 6.35%; O 28.80% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp0.005 91-92° | DFC |
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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 | n25D 1.5068 | DFC |
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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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Predicted GC-MS | Piperonyl isobutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000l-8900000000-9e8a136046b90346f1ce | Spectrum | Predicted GC-MS | Piperonyl isobutyrate, 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 | splash10-00di-4190000000-1314f6d4a2fcde220f09 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dl-9120000000-5803c1895802f247e96e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9100000000-da2e5c7d643cf8d1836e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-1090000000-783f98ae185b3f5a6743 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-6590000000-3955b9863796ddfaac52 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00xs-9500000000-8a5f1c7eba33961a9d1e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0079-0940000000-ed0620871e2dd8290b4c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1910000000-e1626984da4d71e5d1ff | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000f-6900000000-54d7d9856e20765de783 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9200000000-0aef0fb30ca129f51e97 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fe0-3900000000-1ccec5ea0d8cbe65e0ab | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-3900000000-761291dcc6c7f967f725 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 56342 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 62580 |
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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 | HMDB37130 |
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CRC / DFC (Dictionary of Food Compounds) ID | FCW96-B:KOL13-G |
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EAFUS ID | 3063 |
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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 | rw1033861 |
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SuperScent ID | 62580 |
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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 | Flavor | Citations |
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jam |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| berry |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| plum |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tropical |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| heliotrope |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| powdery |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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