Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 22:22:36 UTC |
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Update Date | 2022-03-07 02:55:12 UTC |
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HMDB ID | HMDB0037130 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common 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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Structure | CC(C)C(=O)OCC1=CC2=C(OCO2)C=C1 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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Synonyms | Value | 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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Chemical Formula | C12H14O4 |
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Average Molecular Weight | 222.2372 |
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Monoisotopic Molecular Weight | 222.089208936 |
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IUPAC Name | 2H-1,3-benzodioxol-5-ylmethyl 2-methylpropanoate |
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Traditional Name | 2H-1,3-benzodioxol-5-ylmethyl 2-methylpropanoate |
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CAS Registry Number | 5461-08-5 |
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SMILES | CC(C)C(=O)OCC1=CC2=C(OCO2)C=C1 |
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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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Chemical Taxonomy |
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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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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Piperonyl isobutyrate GC-MS (Non-derivatized) - 70eV, Positive | splash10-000l-8900000000-9e8a136046b90346f1ce | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Piperonyl isobutyrate 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperonyl isobutyrate 10V, Positive-QTOF | splash10-00di-4190000000-1314f6d4a2fcde220f09 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperonyl isobutyrate 20V, Positive-QTOF | splash10-00dl-9120000000-5803c1895802f247e96e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperonyl isobutyrate 40V, Positive-QTOF | splash10-006x-9100000000-da2e5c7d643cf8d1836e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperonyl isobutyrate 10V, Negative-QTOF | splash10-00di-1090000000-783f98ae185b3f5a6743 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperonyl isobutyrate 20V, Negative-QTOF | splash10-00di-6590000000-3955b9863796ddfaac52 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperonyl isobutyrate 40V, Negative-QTOF | splash10-00xs-9500000000-8a5f1c7eba33961a9d1e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperonyl isobutyrate 10V, Positive-QTOF | splash10-0079-0940000000-ed0620871e2dd8290b4c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperonyl isobutyrate 20V, Positive-QTOF | splash10-000i-1910000000-e1626984da4d71e5d1ff | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperonyl isobutyrate 40V, Positive-QTOF | splash10-000f-6900000000-54d7d9856e20765de783 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperonyl isobutyrate 10V, Negative-QTOF | splash10-000i-9200000000-0aef0fb30ca129f51e97 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperonyl isobutyrate 20V, Negative-QTOF | splash10-0fe0-3900000000-1ccec5ea0d8cbe65e0ab | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperonyl isobutyrate 40V, Negative-QTOF | splash10-05fr-3900000000-761291dcc6c7f967f725 | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB016124 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 56342 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 62580 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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