Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 23:28:11 UTC |
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Updated at | 2022-09-05 23:28:12 UTC |
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NP-MRD ID | NP0221805 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-[(2s,5e)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene |
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Description | 1-[(2S,5E)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on 1-[(2S,5E)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene. |
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Structure | CC(C)C(=C)CC\C(C)=C\CC[C@H](C)C1=CC=C(C)C=C1 InChI=1S/C21H32/c1-16(2)19(5)13-10-17(3)8-7-9-20(6)21-14-11-18(4)12-15-21/h8,11-12,14-16,20H,5,7,9-10,13H2,1-4,6H3/b17-8+/t20-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H32 |
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Average Mass | 284.4870 Da |
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Monoisotopic Mass | 284.25040 Da |
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IUPAC Name | 1-[(2S,5E)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene |
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Traditional Name | 1-[(2S,5E)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=C)CC\C(C)=C\CC[C@H](C)C1=CC=C(C)C=C1 |
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InChI Identifier | InChI=1S/C21H32/c1-16(2)19(5)13-10-17(3)8-7-9-20(6)21-14-11-18(4)12-15-21/h8,11-12,14-16,20H,5,7,9-10,13H2,1-4,6H3/b17-8+/t20-/m0/s1 |
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InChI Key | UBBKTKSNNRMAPA-GPGPQOAVSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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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 | - Bisabolane sesquiterpenoid
- Sesquiterpenoid
- P-cymene
- Toluene
- Benzenoid
- Monocyclic benzene moiety
- Aromatic hydrocarbon
- Branched unsaturated hydrocarbon
- Cyclic olefin
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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