Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:04 UTC |
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Update date | 2015-07-20 22:22:08 UTC |
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Primary ID | FDB008404 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Hexyl-3-phenyl-2-propenal is a floral, fresh, and green tasting compound. |
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CAS Number | 101-86-0 |
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Structure | |
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Synonyms | Synonym | 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 | 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 | Hexyl cinnamal | MeSH | Hexyl cinnamylaldehyde | MeSH | α-hexylcinnamaldehyde | biospider | α-hexylcinnamic aldehyde | biospider | α-n-hexyl-α-hexylcinnamaldehyde | biospider | α-n-hexyl-β-phenylacrolein | biospider | 2-(Phenylmethylene)octanal, 9CI | db_source | a-Hexylcinnamaldehyde, 8CI | db_source | alpha-Hexylcinnamaldehyde | ChEBI | Cinnamaldehyde, α-hexyl- | biospider | Hexyl cinnamic aldehyde (van) | biospider | N-hexyl cinnamaldehyde | biospider | Octanal, 2-(phenylmethylene)- | biospider | α-hexyl-β-phenylacrolein | Generator | α-hexylcinnamaldehyde | Generator | α-hexylcinnamic aldehyde | Generator | α-hexylcinnamyl aldehyde | Generator | α-N-hexyl-β-phenylacrolein | Generator |
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Predicted Properties | |
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Chemical Formula | C15H20O |
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IUPAC name | (2E)-2-(phenylmethylidene)octanal |
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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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Isomeric SMILES | CCCCCC\C(C=O)=C/C1=CC=CC=C1 |
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Average Molecular Weight | 216.3187 |
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Monoisotopic Molecular Weight | 216.151415262 |
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Classification |
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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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Disposition | Source: Biological location: |
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Role | Industrial application: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 83.29%; H 9.32%; O 7.40% | DFC |
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Melting Point | Mp 4° | DFC |
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Boiling Point | Bp15 174-176° | 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 | d254 0.95 | DFC |
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Refractive Index | n25D 1.5268 | DFC |
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Spectra |
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Spectra | |
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External Links |
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ChemSpider ID | 1267362 |
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ChEMBL ID | CHEMBL1449245 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 1550884 |
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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 | HMDB31736 |
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CRC / DFC (Dictionary of Food Compounds) ID | DHQ40-P:DHQ40-P |
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EAFUS ID | 1676 |
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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 | rw1005971 |
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SuperScent ID | Not Available |
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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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fresh |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| jasmin |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| herbal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| waxy |
- 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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