| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:30 UTC |
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| Update date | 2015-07-20 23:11:50 UTC |
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| Primary ID | FDB014840 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Isospirene |
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| Description | Isospirene belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. Isospirene is a blackcurrant tasting compound. Based on a literature review very few articles have been published on Isospirene. |
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| CAS Number | 71078-31-4 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C13H20O |
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| IUPAC name | 2,6,9,10-tetramethyl-1-oxaspiro[4.5]deca-3,6-diene |
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| InChI Identifier | InChI=1S/C13H20O/c1-9-5-6-10(2)13(12(9)4)8-7-11(3)14-13/h6-9,11-12H,5H2,1-4H3 |
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| InChI Key | WYTVJTNOJJKEEQ-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1OC2(C=C1)C(C)C(C)CC=C2C |
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| Average Molecular Weight | 192.2973 |
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| Monoisotopic Molecular Weight | 192.151415262 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Dihydrofurans |
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| Sub Class | Not Available |
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| Direct Parent | Dihydrofurans |
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| Alternative Parents | |
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| Substituents | - Dihydrofuran
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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 |
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| Physico-Chemical Properties - Experimental | |
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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 | Isospirene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002s-3900000000-f4c71cf6670269d5eef1 | Spectrum | | Predicted GC-MS | Isospirene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Isospirene, 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 | splash10-0006-0900000000-f527b07ac788c3d2d61a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0016-5900000000-a89e53aa09f065c430c7 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfr-9200000000-55a24c01fa7e7f6bd50d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-449d5f53b51c5f721e91 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0900000000-e31135a483db413b62bb | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-1900000000-25de2c5ca0f6219e8ba1 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-6cad92cdf2ef61c4dceb | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001c-6900000000-c4c80fdb063a556cfa70 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aou-9400000000-7b4a2cd35b24873cb9d6 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-db9a769016149c0420e1 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-4900000000-63ca2f52f7a6f3e2a002 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0v4r-4900000000-9355f7108a6960a42d5e | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 104349 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 116740 |
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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 | HMDB36022 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JWQ67-R:JWQ67-R |
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| EAFUS ID | Not Available |
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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 | rw1455961 |
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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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| 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 | |
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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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