Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:53:22 UTC |
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Update Date | 2023-02-21 17:22:59 UTC |
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HMDB ID | HMDB0033033 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (R)-3,7-Dimethyl-5-indanecarboxylic acid |
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Description | (R)-3,7-Dimethyl-5-indanecarboxylic acid belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Based on a literature review a significant number of articles have been published on (R)-3,7-Dimethyl-5-indanecarboxylic acid. |
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Structure | CC1CCC2=C1C=C(C=C2C)C(O)=O InChI=1S/C12H14O2/c1-7-3-4-10-8(2)5-9(12(13)14)6-11(7)10/h5-7H,3-4H2,1-2H3,(H,13,14) |
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Synonyms | Value | Source |
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(R)-3,7-Dimethyl-5-indanecarboxylate | Generator | 3,7-Dimethyl-2,3-dihydro-1H-indene-5-carboxylate | HMDB |
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Chemical Formula | C12H14O2 |
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Average Molecular Weight | 190.2384 |
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Monoisotopic Molecular Weight | 190.099379692 |
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IUPAC Name | 3,7-dimethyl-2,3-dihydro-1H-indene-5-carboxylic acid |
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Traditional Name | 3,7-dimethyl-2,3-dihydro-1H-indene-5-carboxylic acid |
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CAS Registry Number | 217802-61-4 |
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SMILES | CC1CCC2=C1C=C(C=C2C)C(O)=O |
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InChI Identifier | InChI=1S/C12H14O2/c1-7-3-4-10-8(2)5-9(12(13)14)6-11(7)10/h5-7H,3-4H2,1-2H3,(H,13,14) |
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InChI Key | YGZDWJVKOQPZDX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Indanes |
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Sub Class | Not Available |
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Direct Parent | Indanes |
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Alternative Parents | |
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Substituents | - Indane
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 153 - 155 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-024i-0900000000-6711296252707d3888be | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid GC-MS (1 TMS) - 70eV, Positive | splash10-006t-8980000000-3a21bc0479e88e4623c3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 10V, Positive-QTOF | splash10-0006-0900000000-c08f32be65c297a31d67 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 20V, Positive-QTOF | splash10-006w-0900000000-f0cdd603363d7f4e18ad | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 40V, Positive-QTOF | splash10-0gb9-4900000000-cf5a146faa5722fe83f1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 10V, Negative-QTOF | splash10-000i-0900000000-67fc670dc8859fc47aa6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 20V, Negative-QTOF | splash10-000b-0900000000-5d28316b0d8260a4cc08 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 40V, Negative-QTOF | splash10-00ov-1900000000-36fc74e2fcf9676b72a1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 10V, Negative-QTOF | splash10-000i-0900000000-f778b0a41733b7c667b1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 20V, Negative-QTOF | splash10-000j-0900000000-909593b94cdc8db032ea | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 40V, Negative-QTOF | splash10-00ou-1900000000-4f8c916da896f037b28d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 10V, Positive-QTOF | splash10-006w-0900000000-26f0113eb4aa61259f09 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 20V, Positive-QTOF | splash10-0007-0900000000-af0a0f8acac97af4c551 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 40V, Positive-QTOF | splash10-0fb9-2900000000-f542dfe912954d1c2fbf | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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