Record Information |
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Version | 2.0 |
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Creation Date | 2012-08-09 09:16:16 -0600 |
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Update Date | 2015-10-02 02:25:52 -0600 |
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Secondary Accession Numbers | |
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Identification |
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Name: | 2-Heptanone |
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Description | E. coli synthesizes a group of odd-carbon number methyl ketones, 2-Heptanone is one of them. 2-Heptanone is a ketone with the molecular formula C7H14O. It is a colorless to white liquid with a banana-like, fruity odor. |
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Structure | |
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Synonyms: | - 1-Methylhexanal
- 2-Oxoheptane
- Amyl methyl ketone
- Butyl acetone
- Butylacetone
- Methyl amyl ketone
- Methyl N-amyl ketone
- Methyl n-pentyl ketone
- Methyl pentyl ketone
- N-Amyl methyl ketone
- N-Pentyl methyl ketone
- Pentyl methyl ketone
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Chemical Formula: | C7H14O |
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Weight: | Average: 114.1855 Monoisotopic: 114.10446507 |
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InChI Key: | CATSNJVOTSVZJV-UHFFFAOYSA-N |
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InChI: | InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 |
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CAS number: | 110-43-0 |
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IUPAC Name: | heptan-2-one |
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Traditional IUPAC Name: | 2-heptanone |
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SMILES: | CCCCCC(C)=O |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
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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 | Carbonyl compounds |
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Direct Parent | Ketones |
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Alternative Parents | |
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Substituents | - Ketone
- Organic oxide
- Hydrocarbon derivative
- 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: | Liquid |
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Charge: | 0 |
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Melting point: | -35 °C |
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Experimental Properties: | Property | Value | Source |
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Water Solubility: | 4.3 mg/mL at 25 oC [RIDDICK,JA et al. (1986)] | PhysProp | LogP: | 1.98 [HANSCH,C ET AL. (1995)] | PhysProp |
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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: | Not Available |
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KEGG Pathways: | Not Available |
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EcoCyc Pathways: | Not Available |
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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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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-052f-9000000000-91b562632b96c4162a98 | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-052f-9000000000-67e38b971af9b3c9eab2 | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0a4i-9000000000-91a94dcd78168a9329dd | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-052f-9000000000-91b562632b96c4162a98 | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-052f-9000000000-67e38b971af9b3c9eab2 | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0a4i-9000000000-91a94dcd78168a9329dd | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-bce74b4c35b3b9e36244 | 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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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-00di-9000000000-340ccee799fd50ab5a33 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-00di-9000000000-0fd345f1dea8cedcab42 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0006-9000000000-f99f3bb1427948d03185 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive | splash10-052f-9000000000-97b7fddf959ef5d3b440 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive | splash10-052f-9000000000-67e38b971af9b3c9eab2 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive | splash10-0a4i-9000000000-91a94dcd78168a9329dd | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-9800000000-6a3dc0c3384cd6612eff | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-9200000000-5a05142154c02577b232 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-2d6778d58ba8e8ea00a8 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1900000000-ed3177cddff3fa618b12 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-6900000000-25ce7fee81ab8707f58b | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4m-9000000000-5ada47c45a2fe1735d19 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-87ba7764343ecec4c93f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-5900000000-f86b22df61c18f43f2a1 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9000000000-60d871af25b43ebc5562 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4m-9000000000-5a65545c973f8321f4b1 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-9000000000-dfada72bb790844e1ef7 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-29ce8ae76e2c33b1b8ac | View in MoNA |
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MS | Mass Spectrum (Electron Ionization) | splash10-0006-9000000000-e42425c6c304ff44687b | 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 | 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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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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2D NMR | [1H,13C] 2D NMR Spectrum | Not Available | View in JSpectraViewer |
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References |
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References: | - Maddula, S., Blank, L. M., Schmid, A., Baumbach, J. I. (2009). "Detection of volatile metabolites of Escherichia coli by multi capillary column coupled ion mobility spectrometry." Anal Bioanal Chem 394:791-800. Pubmed: 19330511
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Synthesis Reference: | Johnson, J. R.; Hager, F. D. Methyl amyl ketone. Organic Syntheses (1927), 7 60-2. CODEN: ORSYAT ISSN:0078-6209. CAN 21:32500 AN 1927:32500 |
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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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