| Record Information |
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| Version | 1.0 |
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| Created at | 2005-11-16 15:48:42 UTC |
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| Updated at | 2021-10-07 20:41:38 UTC |
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| NP-MRD ID | NP0001254 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Octane |
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| Description | Octane, also known as N-oktanis 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. One of these isomers, 2,2,4-trimethylpentane (commonly called iso-octane) is used as one of the standard values in the octane rating scale. Octane 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. Thus, octane is considered to be a hydrocarbon lipid molecule. Octane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Octane is an alkane and gasoline tasting compound. Outside of the human body, octane has been detected, but not quantified in several different foods, such as pepper (Capsicum annuum), celery stalks, cauliflowers, alcoholic beverages, and corns. One of the isomers, 2,2,4-trimethylpentane or isooctane, is of major importance, as it has been selected as the 100 point on the octane rating scale, with n-heptane as the zero point. Octane is an alkane with the chemical formula C8H18. Octane is a potentially toxic compound. Treatment is mainly symptomatic and supportive. It has 18 isomers. Octane ratings are ratings used to represent the anti-knock performance of petroleum-based fuels (octane is less likely to prematurely combust under pressure than heptane), given as the percentage of 2,2,4-trimethylpentane in an 2,2,4-trimethylpentane / n-heptane mixture that would have the same performance. |
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| Structure | InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 |
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| Synonyms | | Value | Source |
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| CH3-[CH2]6-CH3 | ChEBI | | N-Octane | ChEBI | | N-Oktan | ChEBI | | Oktan | ChEBI |
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| Chemical Formula | C8H18 |
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| Average Mass | 114.2285 Da |
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| Monoisotopic Mass | 114.14085 Da |
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| IUPAC Name | octane |
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| Traditional Name | octane |
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| CAS Registry Number | 111-65-9 |
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| SMILES | CCCCCCCC |
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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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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Species Where Detected | |
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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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| Physical Properties |
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| State | Liquid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | -56.8 °C | Not Available | | Boiling Point | 125.00 to 126.00 °C. @ 760.00 mm Hg | The Good Scents Company Information System | | Water Solubility | 0.00066 mg/mL | Not Available | | LogP | 5.18 | Miller, M. M., Wasik, S. P., Huang, G. L., Shiu, W. Y., & Mackay, D. (1985). Relationships between octanol-water partition coefficient and aqueous solubility. Environmental science & technology, 19(6), 522-529. |
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| Predicted Properties | |
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| General References | - Kiso Y: Antioxidative roles of sesamin, a functional lignan in sesame seed, and it's effect on lipid- and alcohol-metabolism in the liver: a DNA microarray study. Biofactors. 2004;21(1-4):191-6. [PubMed:15630196 ]
- Claes C, Zivojnovic R: The use of perfluorocarbon liquids in vitreous surgery. Bull Soc Belge Ophtalmol. 1990;238:145-50. [PubMed:2131117 ]
- Kramer KE, Andrews AR: Screening method for 11-nor-delta9-tetrahydrocannabinol-9-carboxylic acid in urine using hollow fiber membrane solvent microextraction with in-tube derivatization. J Chromatogr B Biomed Sci Appl. 2001 Aug 25;760(1):27-36. [PubMed:11522063 ]
- Ivanova M, Piunti A, Marziali E, Komarova N, Raggi MA, Kenndler E: Microemulsion electrokinetic chromatography applied for separation of levetiracetam from other antiepileptic drugs in polypharmacy. Electrophoresis. 2003 Mar;24(6):992-8. [PubMed:12658687 ]
- Le Mer Y, Haut J: [Use of perfluoro-octane liquid in the treatment of giant tears with inversion of the retina: preliminary results]. J Fr Ophtalmol. 1990;13(5):247-51. [PubMed:2258547 ]
- Watzer B, Reinalter S, Seyberth HW, Schweer H: Determination of free and glucuronide conjugated 20-hydroxyarachidonic acid (20-HETE) in urine by gas chromatography/negative ion chemical ionization mass spectrometry. Prostaglandins Leukot Essent Fatty Acids. 2000 Mar;62(3):175-81. [PubMed:10841040 ]
- Hahn I, Scherer PW, Mozell MM: A mass transport model of olfaction. J Theor Biol. 1994 Mar 21;167(2):115-28. [PubMed:8207942 ]
- Stone WL: Hydrophobic interaction of alkanes with liposomes and lipoproteins. J Biol Chem. 1975 Jun 10;250(11):4368-70. [PubMed:165199 ]
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