| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:14 UTC |
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| Update date | 2019-11-26 03:01:14 UTC |
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| Primary ID | FDB006661 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | 9,10-Cyclo-2,4-menthanediol |
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| Description | 9,10-cyclo-2,4-menthanediol, also known as 1-cyclopropyl-4-methyl-1,3-cyclohexanediol, 9ci, is a member of the class of compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. 9,10-cyclo-2,4-menthanediol is soluble (in water) and a very weakly acidic compound (based on its pKa). 9,10-cyclo-2,4-menthanediol can be found in pistachio, which makes 9,10-cyclo-2,4-menthanediol a potential biomarker for the consumption of this food product. |
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| CAS Number | 83133-21-5 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C10H18O2 |
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| IUPAC name | 1-cyclopropyl-4-methylcyclohexane-1,3-diol |
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| InChI Identifier | InChI=1S/C10H18O2/c1-7-4-5-10(12,6-9(7)11)8-2-3-8/h7-9,11-12H,2-6H2,1H3 |
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| InChI Key | NTSNDVXMQVLQPO-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1CCC(O)(CC1O)C1CC1 |
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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 cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Alcohols and polyols |
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| Direct Parent | Cyclohexanols |
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| Alternative Parents | |
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| Substituents | - Cyclohexanol
- Tertiary alcohol
- Cyclic alcohol
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic 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 |
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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 | 9,10-Cyclo-2,4-menthanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4m-9200000000-27814fc71d2d8d2911aa | Spectrum | | Predicted GC-MS | 9,10-Cyclo-2,4-menthanediol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00bd-9470000000-ef0f072ea8c764854f3f | Spectrum | | Predicted GC-MS | 9,10-Cyclo-2,4-menthanediol, 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 | splash10-0uk9-0900000000-b57061380d05792445af | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udr-4900000000-9b8b6f62dffbb05ac334 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9200000000-7b400e37eb7e32b1fe84 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-cc8668d5accc4ef79ce3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gb9-2900000000-c42e1f1f19891d099b83 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9200000000-0364bab4a49f71cb0dc0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-efbd93a1a83feefc94df | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-fe950ee50f623ff4f87b | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02t9-2900000000-855e4ccdd07fb0d43950 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0229-2900000000-1d224a62a4e0c35902e0 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01p9-9600000000-9e8a4ef48d56238faf4f | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000x-9100000000-0be93cc6a894d10d7b64 | 2021-09-24 | 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 | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | 9,10-CYCLO-2,4-MENTHANEDIOL |
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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 | Not Available |
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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 | Not Available |
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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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