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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 | PAMDB110027 |
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Identification |
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| Name: |
n-octane |
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| Description: | A straight chain alkane composed of 8 carbon atoms. |
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Structure |
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| Synonyms: | |
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Chemical Formula: |
C8H18
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| Average Molecular Weight: |
114.23 |
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| Monoisotopic Molecular
Weight: |
114.1408505778 |
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| InChI Key: |
TVMXDCGIABBOFY-UHFFFAOYSA-N |
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| InChI: |
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 |
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| CAS
number: |
111-65-9 |
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| IUPAC Name: | octane |
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Traditional IUPAC Name: |
octane |
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| SMILES: | CCCCCCCC |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. |
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Kingdom |
Organic compounds |
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| Super Class | Hydrocarbons |
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Class |
Saturated hydrocarbons |
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| Sub Class | Alkanes |
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Direct Parent |
Alkanes |
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| Alternative Parents |
Not Available |
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| Substituents |
- Acyclic alkane
- Alkane
- Aliphatic acyclic compound
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| Molecular Framework |
Aliphatic acyclic compounds |
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| External Descriptors |
- alkane (CHEBI:17590)
- Hydrocarbons (C01387)
- Hydrocarbons (LMFA11000002)
- a small molecule (CPD-148)
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Physical Properties |
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| State: |
Liquid |
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| Charge: | 0 |
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Melting point: |
-56.8 °C |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | -56.8 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 0.00066 mg/mL | Not Available | | LogP | 5.18 | MILLER,MM ET AL. (1985) |
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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: |
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References |
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| References: |
- Baldascini H, Ganzeveld KJ, Janssen DB, Beenackers AA (2001)Effect of mass transfer limitations on the enzymatic kinetic resolution of epoxides in a two-liquid-phase system. Biotechnology and bioengineering 73, Pubmed: 11255151
- Takahashi Y, Fukuyasu K, Horiuchi T, Kondo Y, Stroeve P (2014)Photoinduced demulsification of emulsions using a photoresponsive gemini surfactant. Langmuir : the ACS journal of surfaces and colloids 30, Pubmed: 24354334
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| Synthesis Reference: |
Lewis, H. F.; Yohe, G. R. The preparation of pure octane. Proceedings of the Iowa Academy of Science (1925), 32 327-8. |
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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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