| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:29:37 UTC |
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| Update date | 2017-01-19 02:36:19 UTC |
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| FoodComEx ID | PC000281 |
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| FoodDB Record | FDB000758 |
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| Chemical Information |
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| Name | Octane |
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| Description | Found in hop oil
Octane is a hydrocarbon and an alkane with the chemical formula C8H18, and the condensed structural formula CH3(CH2)6CH3. Octane has many structural isomers that differ by the amount and location of branching in the carbon chain. |
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| CAS Number | 111-65-9 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| CH3-[CH2]6-CH3 | ChEBI | | Heptane, methyl- | biospider | | Methylheptane | biospider | | N-octane | biospider | | N-Oktan | ChEBI | | Oktan | ChEBI |
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| Chemical Formula | C8H18 |
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| IUPAC name | octane |
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| InChI Identifier | InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 |
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| InChI Key | TVMXDCGIABBOFY-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCCCC |
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| Average Molecular Weight | 114.2285 |
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| Monoisotopic Molecular Weight | 114.140850576 |
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| Chemical Taxonomy |
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| Description | 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 | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | 5.18 | MILLER,MM ET AL. (1985) |
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| Experimental Water Solubility | 0.00066 mg/mL at 25 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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| Melting Point | Fp -56.8° | DFC |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 2 g |
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| Delivery Time | Not Available |
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| Storage Form | liquid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| Toronto Research Chemicals | O237370 |
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