Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:09 UTC |
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Update date | 2015-07-20 23:39:30 UTC |
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Primary ID | FDB017540 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Bornyl isovalerate |
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Description | Bornyl isovalerate belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on Bornyl isovalerate. |
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CAS Number | 76-50-6 |
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Structure | |
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Synonyms | Synonym | Source |
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Bornyl isovaleric acid | Generator | 3-Methyl-(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl esterrel-butanoic acid | HMDB | 3-Methyl-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl esterendo-butanoic acid | HMDB | Borneol, isovalerate (8ci) | HMDB | Bornyval | HMDB | FEMA 2165 | HMDB | Hysterol | HMDB | Isovaleric acid, 2-bornyl ester (6ci,7ci,8ci) | HMDB | (1S,2R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoic acid | Generator | Borneol, isovalerate (8CI) | manual | Bornyl isovalerate | db_source | Butanoic acid, 3-methyl-, (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel- | manual | Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, endo- | manual | Isovaleric acid, 2-bornyl ester (6CI,7CI,8CI) | manual |
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Predicted Properties | |
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Chemical Formula | C15H26O2 |
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IUPAC name | (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoate |
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InChI Identifier | InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12+,15+/m0/s1 |
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InChI Key | MPYYVGIJHREDBO-YWPYICTPSA-N |
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Isomeric SMILES | CC(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C |
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Average Molecular Weight | 238.3657 |
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Monoisotopic Molecular Weight | 238.193280076 |
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Classification |
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Description | Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Bicyclic monoterpenoid
- Bornane monoterpenoid
- Fatty acid ester
- Fatty acyl
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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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 75.58%; H 10.99%; O 13.42% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp26 151-152° | 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 | d18 0.95 | DFC |
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Refractive Index | n18D 1.4605 | 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 | Bornyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-6910000000-70789f87cdef00f6d884 | Spectrum | Predicted GC-MS | Bornyl isovalerate, 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 | splash10-000i-4590000000-62c3d63ca1e872b836c6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052u-9800000000-f6cafbad7276e075e013 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9400000000-ebe96c13c62dda3cf07b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-2590000000-e6787d5f1bcf7d88c4f5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-3920000000-53d460082506316314a9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fe0-3900000000-9123d30223134c0cdf46 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01p9-0940000000-0dc30a286d3964bbff51 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06r6-9500000000-b602cf49632cab785a4a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05mo-9300000000-b6e935ce2050def81c89 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0190000000-52af4196d3adf1d49d46 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-5920000000-3ba107e31d6b134b22ae | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01c0-9010000000-2dcd017f016aa720e15c | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 19968505 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 23623651 |
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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 | HMDB38248 |
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CRC / DFC (Dictionary of Food Compounds) ID | JPN73-E:KYG80-R |
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EAFUS ID | 360 |
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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 | 76-50-6 |
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GoodScent ID | rw1106181 |
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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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herb |
- 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
| earth |
- 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 |
- 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
| valerian |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| camphor |
- 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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