Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:00 UTC |
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Update date | 2018-05-28 19:00:06 UTC |
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Primary ID | FDB017295 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | 1-Isopropyl citrate |
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Description | 1-Isopropyl citrate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on 1-Isopropyl citrate. |
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CAS Number | 1321-57-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C9H14O7 |
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IUPAC name | 2-hydroxy-2-[2-oxo-2-(propan-2-yloxy)ethyl]butanedioic acid |
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InChI Identifier | InChI=1S/C9H14O7/c1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14) |
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InChI Key | SKHXHUZZFVMERR-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)OC(=O)CC(O)(CC(O)=O)C(O)=O |
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Average Molecular Weight | 234.2033 |
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Monoisotopic Molecular Weight | 234.073952802 |
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Classification |
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Description | Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Hydroxy acid
- Alpha-hydroxy acid
- Tertiary alcohol
- Carboxylic acid ester
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Source: Biological location: |
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Role | Biological role: Industrial application: |
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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 | Monoisopropyl citrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000x-9810000000-21a1668c63a4b43af56e | Spectrum | Predicted GC-MS | Monoisopropyl citrate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01yd-7009100000-1f1110e5bb984ef34ad3 | Spectrum | Predicted GC-MS | Monoisopropyl citrate, 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 | splash10-00nr-1920000000-776ef66b4d8a1cef691b | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-6900000000-1173b5a5fd96784b7229 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ox-9500000000-6987de6b39f3608b6412 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0019-3910000000-187c0ae6868d3b9abc11 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-8900000000-4044fbfc29970b0317d9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9200000000-adf4a51426f404f5835e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fri-1690000000-ee4a1ef0a0376e1d00d2 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0nmu-9200000000-37676688ca5dbc320263 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-fdbb3194906843c53292 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05di-0910000000-2cde4509d25790d81168 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-2900000000-cccda1f8a89208b2cb9e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a5c-9000000000-eded397f024631ca64b9 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7991831 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 9816081 |
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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 | HMDB32438 |
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CRC / DFC (Dictionary of Food Compounds) ID | HJD14-D:KWZ25-H |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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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 | |
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