Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:47 UTC |
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Update date | 2019-11-26 03:18:27 UTC |
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Primary ID | FDB020082 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Nerol oxide |
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Description | Xi-3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-2h-pyran is a member of the class of compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds. Xi-3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-2h-pyran is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Xi-3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-2h-pyran can be found in alcoholic beverages, citrus, and fruits, which makes xi-3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-2h-pyran a potential biomarker for the consumption of these food products. |
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CAS Number | 1786-08-9 |
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Structure | |
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Synonyms | Synonym | Source |
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3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran | ChEBI | 3,6-Dihydro-4-methyl-2-(2-methylpropen-1-yl)-2H-pyran | ChEBI | 3,6-Dihydro-4-methyl-2-(2-methylpropenyl)-2H-pyran | ChEBI | 4-Methyl-2-(2-methyl-1-propen-1-yl)-3,6-dihydro-2H-pyran | ChEBI | 4-Methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran | ChEBI | Neryl oxide | ChEBI | Nerol oxide | MeSH | 4,8-Epoxy-2,6-dimethyl-2,6-octadiene | db_source | FEMA 3661 | db_source |
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Predicted Properties | |
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Chemical Formula | C10H16O |
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IUPAC name | 4-methyl-2-(2-methylprop-1-en-1-yl)-3,6-dihydro-2H-pyran |
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InChI Identifier | InChI=1S/C10H16O/c1-8(2)6-10-7-9(3)4-5-11-10/h4,6,10H,5,7H2,1-3H3 |
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InChI Key | FRISMOQHTLZZRP-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)=CC1CC(C)=CCO1 |
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Average Molecular Weight | 152.2334 |
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Monoisotopic Molecular Weight | 152.120115134 |
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Classification |
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Description | Belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrans |
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Sub Class | Not Available |
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Direct Parent | Pyrans |
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Alternative Parents | |
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Substituents | - Pyran
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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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 78.90%; H 10.59%; O 10.51% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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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 | Not Available | |
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Refractive Index | Not Available | |
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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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GC-MS | xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, non-derivatized, GC-MS Spectrum | splash10-014i-9000000000-c7728956a05defa6ddc5 | Spectrum | GC-MS | xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, non-derivatized, GC-MS Spectrum | splash10-014i-9000000000-c7728956a05defa6ddc5 | Spectrum | Predicted GC-MS | xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0py0-9500000000-f3d29d3d5c62599d2c0a | Spectrum | Predicted GC-MS | xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, 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 | splash10-0udi-1900000000-368a69826e2649ef9845 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uyj-9500000000-354b9b1ed1b49bee9201 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9000000000-0b3a09563832b518f44d | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-1900000000-44e765cd2daec5bef6c7 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-5900000000-8df464ef69bfcc97c688 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-067i-9100000000-7599f12f73eed131a3e1 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0hft-9600000000-3fd3ea10d3d866324b8a | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aor-9000000000-8b15d65ba863a573bcf2 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9000000000-bcdd6d965b814b14515c | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-c373c9eea3cebf186f53 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-2900000000-a60813a4e90968d64c3f | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9200000000-1741d255b40beefc00fe | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | MKF46-I:MKF46-I |
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EAFUS ID | 920 |
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Dr. Duke ID | NEROL-OXIDE |
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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 | 1786-08-9 |
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GoodScent ID | rw1001891 |
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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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oil |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| flower |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| weedy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cortex |
- 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.
| diphenyl oxide |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| narcissus |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| celery |
- 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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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