Identification |
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YMDB ID | YMDB01423 |
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Name | 3-ethoxy-1-propanol |
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Species | Saccharomyces cerevisiae |
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Strain | Brewer's yeast |
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Description | 3-ethoxy-1-propanol belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Based on a literature review a significant number of articles have been published on 3-ethoxy-1-propanol. |
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Structure | |
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Synonyms | - 1-Propanol, 3-ethoxy-
- 3-ethoxypropane-1-ol
- 3-ethoxypropanol
- Propanol, 3-ethoxy
- Propylene glycol beta-monoethyl ether
- Propylene glycol monoethyl ether, &beta
- Propylene glycol monoethyl ether, beta
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CAS number | 111-35-3 |
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Weight | Average: 104.1476 Monoisotopic: 104.083729628 |
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InChI Key | XHMWPVBQGARKQM-UHFFFAOYSA-N |
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InChI | InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3 |
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IUPAC Name | 3-ethoxypropan-1-ol |
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Traditional IUPAC Name | 3-ethoxy-1-propanol |
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Chemical Formula | C5H12O2 |
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SMILES | CCOCCCO |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. |
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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 | Ethers |
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Direct Parent | Dialkyl ethers |
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Alternative Parents | |
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Substituents | - Dialkyl ether
- Hydrocarbon derivative
- Primary alcohol
- 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 | 160.5 °C |
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Experimental Properties | Property | Value | Reference |
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Water Solubility | Not Available | PhysProp | LogP | Not Available | PhysProp |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations | |
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Organoleptic Properties | |
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SMPDB Pathways | Not Available |
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KEGG Pathways | Not Available |
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SMPDB Reactions | Not Available |
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KEGG Reactions | Not Available |
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Concentrations |
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Intracellular Concentrations | Not Available |
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Extracellular Concentrations | Not Available |
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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 | splash10-0a6r-9000000000-44c73d36456b2568f701 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4r-9600000000-47f3021f0afe7c4b9768 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4u-9100000000-5ae0cded03b91a7ad2fa | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-bf662c76fd24ab266982 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-5900000000-8c619aae068ec27a906b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fk9-9200000000-8e92d1d63235e92e6a0b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6r-9000000000-4daa041debcf0a3ce78b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052g-9000000000-cbaef0cb1cafb953ce07 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-8b49155fbd1aec790d9e | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052g-9000000000-2e7089286bb440af1ff3 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-034207b78ebdeebdcd6a | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0007-9000000000-23549dcf113ae8b35a10 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-8611e182cfc47ca7d8df | JSpectraViewer |
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References |
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References: | - Antonelli, A., Castellari, L., Zambonelli, C., Carnacini, A. (1999). "Yeast influence on volatile composition of wines." J Agric Food Chem 47:1139-1144.10552428
- Patel, S., Shibamoto, T. (2002). "Effect of different strains of Saccharomyces cerevisiae on production of volatiles in Napa Gamay wine and Petite Sirah wine." J Agric Food Chem 50:5649-5653.12236692
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Synthesis Reference: | Not Available |
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External Links: | Resource | Link |
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CHEBI ID | 87489 | HMDB ID | HMDB0303834 | Pubchem Compound ID | 8109 | Kegg ID | Not Available | ChemSpider ID | 7818 | FOODB ID | FDB029637 | Wikipedia ID | Not Available | BioCyc ID | Not Available |
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