Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:11:47 UTC |
---|
Update date | 2019-11-26 03:11:30 UTC |
---|
Primary ID | FDB015353 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Filbertone |
---|
Description | Filbertone, also known as 5-methylhept-2-en-4-one, is a member of the class of compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Filbertone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Filbertone is a sweet, filbert, and hazelnut tasting compound found in common hazelnut, which makes filbertone a potential biomarker for the consumption of this food product. Filbertone is the principal flavor compound of hazelnuts. It is used in perfumery and is designated as generally recognized as safe (GRAS) for use in foods . |
---|
CAS Number | 81925-81-7 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
5-Methyl-(e)-2-hepten-4-one | MeSH | 5-Methylhept-2-en-4-one | MeSH | (e)-5-Methylhept-2-en-4-one | MeSH | FEMA 3761 | db_source | Filbertone | db_source |
|
---|
Predicted Properties | |
---|
Chemical Formula | C8H14O |
---|
IUPAC name | (2E)-5-methylhept-2-en-4-one |
---|
InChI Identifier | InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+ |
---|
InChI Key | ARJWAURHQDJJAC-GQCTYLIASA-N |
---|
Isomeric SMILES | CCC(C)C(=O)\C=C\C |
---|
Average Molecular Weight | 126.1962 |
---|
Monoisotopic Molecular Weight | 126.10446507 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbonyl compounds |
---|
Direct Parent | Enones |
---|
Alternative Parents | |
---|
Substituents | - Enone
- Acryloyl-group
- Ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Ontology | No ontology term |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 76.14%; H 11.18%; O 12.68% | DFC |
---|
Melting Point | Not Available | |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Not Available |
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-1900000000-96d4b3935c78626cdad1 | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-9400000000-7b95c561de07956b3868 | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-8307e3573bb9d35de8aa | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-1900000000-7cccd492a0326d0d4655 | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-7900000000-760829d23db8144d2281 | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0apl-9000000000-dd96f8ab52b8c2ce97a0 | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9100000000-b12df22a920603e69a67 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-3ce9a09882c46e20d91e | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-72a65d43cb149d1b2ae4 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-2900000000-b1f45adfc531bb4b7cdc | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004j-9400000000-fc46ea653d00bac346d1 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ldm-9000000000-d7862e6aee96b34ad49b | 2021-10-21 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | Not Available |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | Not Available |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
CRC / DFC (Dictionary of Food Compounds) ID | JZS08-F:JZS08-F |
---|
EAFUS ID | 2351 |
---|
Dr. Duke ID | FILBERTONE |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | rw1038141 |
---|
SuperScent ID | 5362588 |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Flavor | Citations |
---|
hazelnut |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| raw |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| nut skin |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| myrcene |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| ketonic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| filbert |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
|
|
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
|
---|