Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:45:06 UTC |
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Update Date | 2022-03-07 02:53:06 UTC |
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HMDB ID | HMDB0031736 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Hexyl-3-phenyl-2-propenal |
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Description | 2-Hexyl-3-phenyl-2-propenal, also known as alpha-hexylcinnamic aldehyde or a-hexyl-b-phenylacrolein, belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. 2-Hexyl-3-phenyl-2-propenal is a floral, fresh, and green tasting compound. Based on a literature review very few articles have been published on 2-Hexyl-3-phenyl-2-propenal. |
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Structure | CCCCCC\C(C=O)=C/C1=CC=CC=C1 InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+ |
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Synonyms | Value | Source |
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2-(Phenylmethylene)octanal | ChEBI | 2-[(e)-Benzylidene]octanal | ChEBI | 2-Benzylideneoctanal | ChEBI | 2-Hexylcinnamaldehyde | ChEBI | alpha-Hexyl-beta-phenylacrolein | ChEBI | alpha-Hexylcinnamic aldehyde | ChEBI | alpha-Hexylcinnamyl aldehyde | ChEBI | alpha-N-Hexyl-beta-phenylacrolein | ChEBI | Hexyl cinnamic aldehyde | ChEBI | a-Hexyl-b-phenylacrolein | Generator | Α-hexyl-β-phenylacrolein | Generator | a-Hexylcinnamic aldehyde | Generator | Α-hexylcinnamic aldehyde | Generator | a-Hexylcinnamyl aldehyde | Generator | Α-hexylcinnamyl aldehyde | Generator | a-N-Hexyl-b-phenylacrolein | Generator | Α-N-hexyl-β-phenylacrolein | Generator | Hexyl cinnamal | MeSH | Hexyl cinnamylaldehyde | MeSH | 2-Hexyl-3-phenyl-2-propenal | ChEBI | (2Z)-2-Hexyl-3-phenyl-2-propenal | HMDB | -Hexyl-3-phenyl-propenal | HMDB | 2-(Phenylmethylene)-octanal | HMDB | 2-(Phenylmethylene)octanal, 9ci | HMDB | 2-Hexenyl cynnamaldehyde | HMDB | 2-Hexyl-3-phenyl-propenal | HMDB | 3-Phenyl-2-propenal dimethyl acetal | HMDB | a-Hexylcinnamaldehyde, 8ci | HMDB | alpha -Hexylcinnamaldehyde | HMDB | alpha -Hexylcinnamic aldehyde | HMDB | alpha -N-Hexyl-alpha -hexylcinnamaldehyde | HMDB | alpha -N-Hexyl-beta -phenylacrolein | HMDB | Cinnamaldehyde, dimethyl acetal | HMDB | Cinnamic aldehyde dimethyl acetal | HMDB | FEMA 2569 | HMDB | Hexylcinnamaldehyde | HMDB | N-Hexyl cinnamaldehyde | HMDB | a-Hexylcinnamaldehyde | Generator | Α-hexylcinnamaldehyde | Generator |
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Chemical Formula | C15H20O |
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Average Molecular Weight | 216.3187 |
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Monoisotopic Molecular Weight | 216.151415262 |
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IUPAC Name | (2E)-2-(phenylmethylidene)octanal |
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Traditional Name | hexyl cinnamic aldehyde |
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CAS Registry Number | 101-86-0 |
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SMILES | CCCCCC\C(C=O)=C/C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+ |
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InChI Key | GUUHFMWKWLOQMM-NTCAYCPXSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamaldehydes |
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Sub Class | Not Available |
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Direct Parent | Cinnamaldehydes |
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Alternative Parents | |
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Substituents | - Cinnamaldehyde
- Benzenoid
- Monocyclic benzene moiety
- Enal
- Alpha,beta-unsaturated aldehyde
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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 | Liquid |
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Experimental Molecular Properties | |
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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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - 2-Hexyl-3-phenyl-2-propenal EI-B (Non-derivatized) | splash10-014l-5910000000-b22a42c164a28ba714e4 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Hexyl-3-phenyl-2-propenal EI-B (Non-derivatized) | splash10-014l-5910000000-b22a42c164a28ba714e4 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hexyl-3-phenyl-2-propenal GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9500000000-17b8c66896e13bc5de45 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hexyl-3-phenyl-2-propenal 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 - 2-Hexyl-3-phenyl-2-propenal 10V, Positive-QTOF | splash10-014i-2590000000-f0347dd567a9f3d1ccd4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-3-phenyl-2-propenal 20V, Positive-QTOF | splash10-00rm-9720000000-d1ffec901d6895ae70f8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-3-phenyl-2-propenal 40V, Positive-QTOF | splash10-0006-9100000000-33eaea96c2c90101ce58 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-3-phenyl-2-propenal 10V, Negative-QTOF | splash10-014i-0090000000-0fceae1f9fb3f19a156b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-3-phenyl-2-propenal 20V, Negative-QTOF | splash10-014i-1390000000-629cb7544fac62e806f5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-3-phenyl-2-propenal 40V, Negative-QTOF | splash10-004r-7900000000-299699f01b07c3c0f4e9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-3-phenyl-2-propenal 10V, Positive-QTOF | splash10-014i-1790000000-9e006289388f30fe479e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-3-phenyl-2-propenal 20V, Positive-QTOF | splash10-0006-9400000000-473e23122d6d03a0f66c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-3-phenyl-2-propenal 40V, Positive-QTOF | splash10-0006-9800000000-9cd0fdcc00e54f48ace1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-3-phenyl-2-propenal 10V, Negative-QTOF | splash10-014r-1790000000-4127ab305acee2441052 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-3-phenyl-2-propenal 20V, Negative-QTOF | splash10-014i-1290000000-69e38e51980f2bd551dd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-3-phenyl-2-propenal 40V, Negative-QTOF | splash10-00kf-6900000000-ba889e848690e636fc44 | 2021-09-24 | Wishart Lab | View Spectrum |
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