Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:46 UTC |
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Update date | 2018-05-29 01:44:46 UTC |
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Primary ID | FDB020055 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Menthone lactone |
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Description | Menthone lactone belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. Menthone lactone is a brown, maple syrup, and sugar tasting compound. Based on a literature review very few articles have been published on Menthone lactone. |
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CAS Number | 499-54-7 |
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Structure | |
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Synonyms | Synonym | Source |
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4-Methyl-7-(1-methylethyl)-2-oxepanone | ChEBI | 4-Methyl-7-(1-methylethyl)oxepan-2-one | ChEBI | 4-Methyl-7-isopropyl-2-oxepanone | ChEBI | 6-Hydroxy-3,7-dimethylcaprylic acid epsilon-lactone | ChEBI | 6-Hydroxy-3,7-dimethyloctanoic acid lactone | ChEBI | 6-Hydroxy-3,7-dimethylcaprylate epsilon-lactone | Generator | 6-Hydroxy-3,7-dimethyloctanoate lactone | Generator | (4R-trans)-4-Methyl-7-(1-methylethyl)-2-oxepanone | HMDB | (4R-trans)-7-Isopropyl-4-methyloxepan-2-one | HMDB | 3,7-Dimethyl-6-octanolide | HMDB | 3-Methyl-6-isopropyl-6-hexanolide | HMDB | 4-Methyl-7-(1-methylethyl)-(4R,7S)-2-oxepanone | HMDB | 4-Methyl-7-(propan-2-yl)oxepan-2-one | HMDB | 7-Isopropyl-4-methyloxepan-2-one | HMDB | FEMA 3355 | HMDB | 6-Hydroxy-3,7-dimethylcaprylic acid x-lactone | biospider | Menthone lactone | biospider |
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Predicted Properties | |
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Chemical Formula | C10H18O2 |
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IUPAC name | 4-methyl-7-(propan-2-yl)oxepan-2-one |
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InChI Identifier | InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3 |
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InChI Key | GGAXPLCKKANQED-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C1CCC(C)CC(=O)O1 |
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Average Molecular Weight | 170.2487 |
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Monoisotopic Molecular Weight | 170.13067982 |
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Classification |
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Description | Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Not Available |
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Direct Parent | Lactones |
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Alternative Parents | |
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Substituents | - Caprolactone
- Oxepane
- Lactone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | 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 70.55%; H 10.66%; O 18.80% | 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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Predicted GC-MS | Menthone lactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-054o-9200000000-dfe7802936a6f8238788 | Spectrum | Predicted GC-MS | Menthone lactone, 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 | splash10-00di-0900000000-c5086d0d85ae91a9c924 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-5900000000-4182edaca42756c1efa9 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-9200000000-080327d8f6181722e63d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-74440884db83bf695d4e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-016r-2900000000-d9d8351d71d217fa4456 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-060c-9100000000-d36b0f2508bc15153dc9 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-efbd93a1a83feefc94df | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014l-2900000000-f82b92aef80f1b448acd | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000x-9200000000-30bc55a6f5652ca5fe49 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-2900000000-dd6b1b28a7e670a9daea | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000x-9300000000-4452a04fd695c4ca4578 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9100000000-cb525712066fd306e013 | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 56140 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C18066 |
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Pubchem Compound ID | 62349 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 50243 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB40330 |
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CRC / DFC (Dictionary of Food Compounds) ID | MJY77-C:MJY85-D |
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EAFUS ID | 1745 |
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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 | rw1027581 |
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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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brown |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| maple syrup |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sugar |
- 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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