Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:08:21 UTC |
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Update Date | 2023-02-21 17:28:20 UTC |
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HMDB ID | HMDB0040577 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cinnamyl formate |
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Description | Cinnamyl formate belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Cinnamyl formate is a balsam, bitter, and cinnamyl tasting compound. Based on a literature review very few articles have been published on Cinnamyl formate. |
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Structure | InChI=1S/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2/b7-4- |
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Synonyms | Value | Source |
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Cinnamyl formic acid | Generator | (2E)-3-Phenyl-2-propenyl formate | HMDB | 3-Phenyl-2-propen-1-yl formate | HMDB | Cinnamyl alcohol, formate | HMDB | Cinnamyl methanoate | HMDB | FEMA 2299 | HMDB | Formic acid, cinnamyl ester | HMDB | laquo gammaraquo -Phenylallyl formate | HMDB | (2Z)-3-Phenylprop-2-en-1-yl formic acid | Generator |
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Chemical Formula | C10H10O2 |
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Average Molecular Weight | 162.1852 |
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Monoisotopic Molecular Weight | 162.068079564 |
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IUPAC Name | (2Z)-3-phenylprop-2-en-1-yl formate |
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Traditional Name | (2Z)-3-phenylprop-2-en-1-yl formate |
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CAS Registry Number | 23510-72-7 |
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SMILES | O=COC\C=C/C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2/b7-4- |
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InChI Key | LBHJXKYRYCUGPD-DAXSKMNVSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. |
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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 | Styrenes |
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Direct Parent | Styrenes |
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Alternative Parents | |
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Substituents | - Styrene
- 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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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 | 354.4 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 - Cinnamyl formate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0gb9-5900000000-a58ad3fa80d6ffb38710 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cinnamyl formate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cinnamyl formate 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 - Cinnamyl formate 10V, Positive-QTOF | splash10-02t9-0900000000-0cf4682ba149e756408f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cinnamyl formate 20V, Positive-QTOF | splash10-014i-1900000000-da9d5edec8c595d9bf83 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cinnamyl formate 40V, Positive-QTOF | splash10-0gbl-9600000000-f6104303946b2df43371 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cinnamyl formate 10V, Negative-QTOF | splash10-03di-1900000000-958cf5a12a1068baf678 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cinnamyl formate 20V, Negative-QTOF | splash10-01po-4900000000-352eeb7432278a14966a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cinnamyl formate 40V, Negative-QTOF | splash10-0006-9500000000-df18726ff10d99d418b8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cinnamyl formate 10V, Positive-QTOF | splash10-014i-0900000000-de7129083e317c7e589f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cinnamyl formate 20V, Positive-QTOF | splash10-014l-6900000000-5c01c0b0c08bf261b31d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cinnamyl formate 40V, Positive-QTOF | splash10-014l-9600000000-b915e7129a1e598178da | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cinnamyl formate 10V, Negative-QTOF | splash10-014i-0900000000-57b3661b04145ae26d9f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cinnamyl formate 20V, Negative-QTOF | splash10-014l-7900000000-4506b01edf070bd69fe7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cinnamyl formate 40V, Negative-QTOF | splash10-0006-9000000000-5406abedbdc586c26c97 | 2021-09-25 | 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 | FDB020358 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 21427412 |
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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 | 24884263 |
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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 | rw1118921 |
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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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