Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:38 UTC |
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Update date | 2015-07-20 23:14:23 UTC |
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Primary ID | FDB015065 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | alpha-Amylcinnamyl acetate |
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Description | alpha-Amylcinnamyl acetate, also known as a-amylcinnamyl acetic acid, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. alpha-Amylcinnamyl acetate is a balsam, chocolate, and cinnamyl tasting compound. Based on a literature review very few articles have been published on alpha-Amylcinnamyl acetate. |
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CAS Number | 7493-78-9 |
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Structure | |
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Synonyms | Synonym | Source |
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a-Amylcinnamyl acetate | Generator | a-Amylcinnamyl acetic acid | Generator | alpha-Amylcinnamyl acetic acid | Generator | Α-amylcinnamyl acetate | Generator | Α-amylcinnamyl acetic acid | Generator | (2Z)-2-Pentyl-3-phenyl-2-propenyl acetate | HMDB | 1-Heptanol, 2-(phenylmethylene)-, 1-acetate | HMDB | 1-Heptanol, 2-(phenylmethylene)-, acetate | HMDB | 1-Heptanol, 2-benzylidene-, acetate | HMDB | 1-Heptanol, 2-benzylidene-, acetate (8ci) | HMDB | 2-(Phenylmethylene)-1-heptanol acetate | HMDB | 2-(Phenylmethylene)-1-heptyl acetate | HMDB | 2-(Phenylmethylene)heptyl acetate | HMDB | 2-Benzylidene-1-heptanol acetate | HMDB | 2-Benzylidene-1-heptyl acetate | HMDB | alpha-Amyl-beta-phenylacryl acetate | HMDB | alpha-N-Amyl cinnamyl acetate | HMDB | alpha-N-Amyl-beta-phenylacryl acetate | HMDB | alpha-Pentyl cinnamyl acetate | HMDB | alpha-Pentylcinnamyl acetate | HMDB | Amyl cinnamic acetate | HMDB | Cinnamyl alcohol, alpha-pentyl-, acetate | HMDB | FEMA 2064 | HMDB | (2Z)-2-(Phenylmethylidene)heptyl acetic acid | Generator | α-amylcinnamyl acetate | biospider | α-n-amyl cinnamyl acetate | biospider | α-n-amyl-β-phenylacryl acetate | biospider | α-pentyl cinnamyl acetate | biospider | 1-Heptanol, 2-benzylidene-, acetate (8CI) | biospider | Alpha-amyl-beta-phenylacryl acetate | biospider | Alpha-amylcinnamyl acetate | biospider | Alpha-n-amyl-beta-phenylacryl acetate | biospider | Alpha-pentyl cinnamyl acetate | biospider | Alpha-pentylcinnamyl acetate | biospider | Cinnamyl alcohol, α-pentyl-, acetate | biospider |
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Predicted Properties | |
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Chemical Formula | C16H22O2 |
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IUPAC name | (2Z)-2-(phenylmethylidene)heptyl acetate |
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InChI Identifier | InChI=1S/C16H22O2/c1-3-4-6-11-16(13-18-14(2)17)12-15-9-7-5-8-10-15/h5,7-10,12H,3-4,6,11,13H2,1-2H3/b16-12- |
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InChI Key | CMJSVJIGLBDCME-VBKFSLOCSA-N |
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Isomeric SMILES | CCCCC\C(COC(C)=O)=C\C1=CC=CC=C1 |
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Average Molecular Weight | 246.3447 |
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Monoisotopic Molecular Weight | 246.161979948 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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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 | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - Monocyclic benzene moiety
- 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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Disposition | Biological location: Source: |
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Role | Industrial application: Biological role: |
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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 | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 78.01%; H 9.00%; O 12.99% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp2 125-128° | 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 | d204 1 | DFC |
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Refractive Index | n20D 1.5356 | DFC |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | alpha-Amylcinnamyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9400000000-fbf48ebdd44e8ba6da2e | Spectrum | Predicted GC-MS | alpha-Amylcinnamyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000b-3890000000-99858d5e1889476f6350 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-7910000000-50b2ff7915da83ef250f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9300000000-979dc80f98f5f6b042f4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-3090000000-718d2f4ae8e6a4cc11e7 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4j-9250000000-bc46b9b0ddfa7c880d1a | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9310000000-fe9fbf40ae595b8f1310 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000b-0950000000-48e940a6e45d5e8db938 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ko-4900000000-1967f087529a3394aa0d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-6900000000-2687ccf51ba88b04ec4b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9440000000-2c4e021725ac092e4b54 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9200000000-1074fe4d982f62b4722d | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4522166 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5371723 |
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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 | HMDB36207 |
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CRC / DFC (Dictionary of Food Compounds) ID | JXY07-U:JYB17-T |
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EAFUS ID | 196 |
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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 | rw1012531 |
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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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floral |
- 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.
| chocolate |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| leather |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| balsam |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| spicy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cinnamyl |
- 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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