| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 01:16:18 UTC |
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| Update Date | 2016-11-09 01:18:54 UTC |
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| Accession Number | CHEM029596 |
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| Identification |
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| Common Name | alpha-Cyclocitral |
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| Class | Small Molecule |
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| Description | alpha-Cyclocitral is a 50:50 mixture with 2,6,6-Trimethyl-1-cyclohexene-1-carboxaldehyde NFQ78-Y is used as a flavouring ingredient (*FEMA 3639* |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| a-Cyclocitral | Generator | | Α-cyclocitral | Generator | | 1-Formyl-2,6,6-trimethyl-2-cyclohexene | HMDB | | 2,6,6-Trimethyl-2-cyclohexen-1-carboxaldehyde | HMDB | | 2,6,6-Trimethyl-2-cyclohexene-1-carbaldehyde | HMDB | | 2,6,6-Trimethyl-2-cyclohexene-1-carboxaldehyde | HMDB | | 2,6,6-Trimethylcyclohex-2-en-1-carboxaldehyde | HMDB | | 2,6,6-Trimethylcyclohex-2-ene-1-carbaldehyde | HMDB | | alpha -Cyclocitral | HMDB | | Filipendulal | HMDB |
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| Chemical Formula | C10H16O |
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| Average Molecular Mass | 152.233 g/mol |
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| Monoisotopic Mass | 152.120 g/mol |
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| CAS Registry Number | 432-24-6 |
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| IUPAC Name | 2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde |
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| Traditional Name | 2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde |
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| SMILES | CC1=CCCC(C)(C)C1C=O |
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| InChI Identifier | InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h5,7,9H,4,6H2,1-3H3 |
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| InChI Key | ZVZRJSHOOULAGB-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organic oxides |
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| Sub Class | Not Available |
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| Direct Parent | Organic oxides |
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| Alternative Parents | |
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| Substituents | - Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0abi-8900000000-4a3fe80b12af809e19dc | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0900000000-97324505311710a03a80 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uxr-9700000000-cff3340902f149b29fa9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9100000000-10092caceeb1617add98 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-eeccc4d08fce73b9f581 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-8a7016290964e8ba85b2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f7x-8900000000-8491df02dfd5899e80e7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0fk9-0900000000-5faf1aa3a1d7573ce3ee | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0900000000-bf330a997a00d4f4dc59 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-0900000000-51e0630e0612f83e376a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-2900000000-15e145baa52b9ae5445b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aor-9800000000-07ed783e385985dabfc0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9200000000-27759a147a9af43fd36b | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0035706 |
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| FooDB ID | FDB014428 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 84960 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 94143 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | YMDB16092 |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | |
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