| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 18:55:32 UTC |
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| Update Date | 2016-11-09 01:17:35 UTC |
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| Accession Number | CHEM022827 |
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| Identification |
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| Common Name | 3,4-Dihydrocadalene |
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| Class | Small Molecule |
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| Description | 3,4-Dihydrocadalene is found in alcoholic beverages. 3,4-Dihydrocadalene is a constituent of hop, sweet flag, Juniperus and other oils. |
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| Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Feces
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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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| (e)-Calacorene | HMDB | | 1,2-dihydro-1-Isopropyl-4,7-dimethylnaphthalene | HMDB | | 1,2-dihydro-4,7-Dimethyl-1-(1-methylethyl)naphthalene, 9ci | HMDB | | 7,8-Dihydrocadalene | HMDB | | alpha-Calacorene | HMDB | | alpha-Colocarene | HMDB | | alpha-Corocalen | HMDB | | alpha-Corocalene | HMDB | | Calacorene | HMDB |
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| Chemical Formula | C15H20 |
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| Average Molecular Mass | 200.319 g/mol |
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| Monoisotopic Mass | 200.157 g/mol |
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| CAS Registry Number | 21391-99-1 |
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| IUPAC Name | 4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthalene |
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| Traditional Name | 4-isopropyl-1,6-dimethyl-3,4-dihydronaphthalene |
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| SMILES | CC(C)C1CC=C(C)C2=C1C=C(C)C=C2 |
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| InChI Identifier | InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3 |
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| InChI Key | CUUMXRBKJIDIAY-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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| Direct Parent | Sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Sesquiterpenoid
- Cadinane sesquiterpenoid
- Naphthalene
- Benzenoid
- Aromatic hydrocarbon
- Branched unsaturated hydrocarbon
- Polycyclic hydrocarbon
- Cyclic olefin
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | |
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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 | splash10-0a4i-1900000000-1af0ac6c7155b508f858 | 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-0290000000-0b5458438286c1b9d65f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pba-4930000000-b7ff85d47c69feb7a97f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066r-9800000000-4510cb697e8433723549 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-dcaae4c85eaab3ddf62c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-02869e31e94a36e7498b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05o1-0900000000-b4482227b9acfca01209 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0190000000-1b42cacb83865cce1b4f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0k96-3930000000-1192ac6fc2bce760d6dc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9800000000-85dacdc9729426fa148e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-5c0a6b3540bed84d13e5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-857b687a4c1da09bea70 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-0900000000-f3a5ac16c6ceeb9e2967 | 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 | HMDB0036453 |
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| FooDB ID | FDB015342 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00020067 |
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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 | 460799 |
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| ChEBI ID | 88732 |
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| PubChem Compound ID | 528708 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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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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