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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 12:54:54 PM |
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Metabolite ID | PAMDB110699 |
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Identification |
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| Name: |
1-octanol |
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| Description: | An octanol carrying the hydroxy group at position 1. |
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Structure |
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| Synonyms: | -
octan-1-ol
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caprylic alcohol
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N-octanol
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octyl-alcohol
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N-octyl-alcohol
-
octanol
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Chemical Formula: |
C8H18O
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| Average Molecular Weight: |
130.23 |
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| Monoisotopic Molecular
Weight: |
130.1357651999 |
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| InChI Key: |
KBPLFHHGFOOTCA-UHFFFAOYSA-N |
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| InChI: |
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 |
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| CAS
number: |
111-87-5 |
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| IUPAC Name: | octan-1-ol |
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Traditional IUPAC Name: |
octanol |
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| SMILES: | CCCCCCCCO |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
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Kingdom |
Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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Class |
Fatty Acyls |
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| Sub Class | Fatty alcohols |
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Direct Parent |
Fatty alcohols |
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| Alternative Parents |
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| Substituents |
- Fatty alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- 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: |
Liquid |
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| Charge: | 0 |
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Melting point: |
-15.5 °C |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | -15.5 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 0.54 mg/mL | Not Available | | LogP | 3.00 | HANSCH,C ET AL. (1995) |
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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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 - GC-MS (1 TMS) | splash10-000i-5900000000-59b9ec306348e1865f09 | View in MoNA |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | Not Available |
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| LC-MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive | splash10-0a4l-9000000000-6c24a195ead52015ab15 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive | splash10-0a4l-9000000000-ed86628388cb3c552567 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive | splash10-0a5c-9000000000-9f096bbb3c502edd6f29 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positive | splash10-00di-9100000000-27b72e14fa035483f4ca | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive | splash10-052f-9000000000-06bff4e0fa2b050c87a1 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - EI-B (SHIMADZU QP-1000) , Positive | splash10-0a4l-9000000000-202f21207fb4ff7503db | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available |
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| MS | Mass Spectrum (Electron Ionization) | splash10-0a4l-9000000000-488fab659a66bd1eec35 | View in MoNA |
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| 1D NMR | 1H NMR Spectrum | Not Available |
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| 1D NMR | 1H NMR Spectrum | Not Available |
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| 1D NMR | 13C NMR Spectrum | Not Available |
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| 1D NMR | 1H NMR Spectrum | Not Available |
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| 2D NMR | [1H,13C] 2D NMR Spectrum | Not Available |
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References |
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| References: |
- Abraham MH, Acree WE (2014)The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere 103, Pubmed: 24290301
- Shaari K, Zareen S, Akhtar MN, Lajis NH (2011)Chemical constituents of Melicope ptelefolia. Natural product communications 6, Pubmed: 21485271
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| Synthesis Reference: |
Hagiwara, Nobue; Takahashi, Shigetoshi; Shibano, Toshishige. n-Octanol. Jpn. Tokkyo Koho (1977), 3 pp. |
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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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