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 22:57:41 UTC |
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Update Date | 2023-02-21 17:25:57 UTC |
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HMDB ID | HMDB0037701 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isopropyl cinnamate |
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Description | Isopropyl cinnamate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Isopropyl cinnamate is a balsam, berry, and cinnamyl tasting compound. Based on a literature review very few articles have been published on Isopropyl cinnamate. |
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Structure | CC(C)OC(=O)\C=C/C1=CC=CC=C1 InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8- |
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Synonyms | Value | Source |
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Isopropyl cinnamic acid | Generator | 1-Methylethyl 3-phenylpropenoate | HMDB | Cinnamic acid, isopropyl ester | HMDB | FEMA 2939 | HMDB | Isopropyl (2E)-3-phenyl-2-propenoate | HMDB | Isopropyl 3-phenylpropenoate | HMDB | Isopropylester kyseliny skoricove | HMDB | Propan-2-yl (2Z)-3-phenylprop-2-enoic acid | Generator |
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Chemical Formula | C12H14O2 |
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Average Molecular Weight | 190.2384 |
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Monoisotopic Molecular Weight | 190.099379692 |
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IUPAC Name | propan-2-yl (2Z)-3-phenylprop-2-enoate |
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Traditional Name | isopropyl (2Z)-3-phenylprop-2-enoate |
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CAS Registry Number | 7780-06-5 |
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SMILES | CC(C)OC(=O)\C=C/C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8- |
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InChI Key | RGACABDFLVLVCT-HJWRWDBZSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Cinnamic acid esters |
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Direct Parent | Cinnamic acid esters |
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Alternative Parents | |
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Substituents | - Cinnamic acid ester
- Styrene
- Fatty acid ester
- Monocyclic benzene moiety
- Benzenoid
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen 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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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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 - Isopropyl cinnamate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f8c-4900000000-e74143d03a3dca209d9f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isopropyl cinnamate 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 - Isopropyl cinnamate 10V, Positive-QTOF | splash10-000x-1900000000-0071dc77ec18ac6833a8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl cinnamate 20V, Positive-QTOF | splash10-01qc-5900000000-ddbc594e0796710263ce | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl cinnamate 40V, Positive-QTOF | splash10-0f6x-9300000000-13c6f12e8804cbdd7bef | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl cinnamate 10V, Negative-QTOF | splash10-000i-3900000000-84dd27a1124601710bc7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl cinnamate 20V, Negative-QTOF | splash10-0a4i-9700000000-b4b82d77674ce825fc7c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl cinnamate 40V, Negative-QTOF | splash10-0a4i-9300000000-3a29a6135672f9a5da68 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl cinnamate 10V, Negative-QTOF | splash10-000i-0900000000-f2caa0578ee476455a3d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl cinnamate 20V, Negative-QTOF | splash10-0udi-1900000000-1eebbd6b7d1696ae0586 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl cinnamate 40V, Negative-QTOF | splash10-0fb9-9500000000-a198564ace003f453695 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl cinnamate 10V, Positive-QTOF | splash10-001i-0900000000-a2a8ef9607e3f8fb6db0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl cinnamate 20V, Positive-QTOF | splash10-0ue9-0900000000-ebd6fc609248641dd7f7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl cinnamate 40V, Positive-QTOF | splash10-0udi-3900000000-275b5d0f6eda7c023315 | 2021-09-23 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX 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 | FDB016829 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 10004867 |
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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 | 11830220 |
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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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