Record Information |
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Version | 2.0 |
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Creation Date | 2012-07-30 14:54:38 -0600 |
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Update Date | 2015-09-13 12:56:14 -0600 |
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Secondary Accession Numbers | |
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Identification |
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Name: | (S)-Propane-1,2-diol |
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Description | Propylene glycol, also called 1,2-propanediol or propane-1,2-diol, is an organic compound, specifically, a diol or double alcohol. It is a colorless, nearly odorless, clear, viscous liquid, hygroscopic and miscible with water, acetone, and chloroform. Propylene glycol contains an asymmetrical carbon atom, so it exists in two stereoisomers. (Wikipedia) The L or S isomer of propane-1,2-diol can be produced in E. coli by methylglyoxal degradation and anaerobic L-lactaldehyde degradation, where in both processes it is a waste product removed from the cell. (EcoCyc) |
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Structure | |
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Synonyms: | - (2S)-propane-1,2-diol
- (S)-1,2-propanediol
- (S)-Propane-1,2-diol
- (S)-propylene glycol
- 1,2-Dihydroxypropane
- 1,2-Propane-diol
- 1,2-Propanediol
- L-1,2-Propanediol
- Propane-1,2-diol
- Propanediol
- Propylene glycol
- S-(+)-Propylene glycol
- S-1,2-PROPANEDIOL
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Chemical Formula: | C3H8O2 |
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Weight: | Average: 76.0944 Monoisotopic: 76.0524295 |
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InChI Key: | DNIAPMSPPWPWGF-VKHMYHEASA-N |
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InChI: | InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1 |
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CAS number: | 4254-15-3 |
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IUPAC Name: | (2S)-propane-1,2-diol |
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Traditional IUPAC Name: | (S)-1,2-propanediol |
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SMILES: | C[C@H](O)CO |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | 1,2-diols |
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Alternative Parents | |
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Substituents | - Secondary alcohol
- 1,2-diol
- Hydrocarbon derivative
- Primary alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Physical Properties |
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State: | Solid |
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Charge: | 0 |
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Melting point: | -59 °C (-74 oF) |
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Experimental Properties: | |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations: | Cytoplasm |
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Reactions: | |
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SMPDB Pathways: | |
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KEGG Pathways: | - Glyoxylate and dicarboxylate metabolism ec00630
- Microbial metabolism in diverse environments ec01120
- Propanoate metabolism ec00640
- Pyruvate metabolism ec00620
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EcoCyc Pathways: | - L-lactaldehyde degradation (anaerobic) PWY0-1315
- methylglyoxal degradation III PWY-5453
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Concentrations |
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| Not Available |
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Spectra |
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Spectra: | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-055g-9000000000-27df50480b6cca9d0e9b | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-0kp0-9520000000-ffe4848ba88742d1a4d6 | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-9000000000-0a1a58ae50ca7bfbc92f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-9000000000-4f58eaf424aa13185ca2 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-d0e5def95a7a7879dc71 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-9000000000-5bf5d9d3c7cf604af9a3 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-9000000000-ea5b27ac0cc585591f63 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-ecc48f7be3304c6cc1e0 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a6r-9000000000-ea4d9d80ebf7615e6811 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-a77309b9b0e17e94870d | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-7bb23415e61ec73a459c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4l-9000000000-5dba4634f494296e1347 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-9000000000-2174cc6a153316ad8c52 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-a1a685f935041163641b | View in MoNA |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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References |
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References: | - Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882
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Synthesis Reference: | Not Available |
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Material Safety Data Sheet (MSDS) | Download (PDF) |
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Links |
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External Links: | |
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