Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-05-31 17:16:10 UTC |
---|
Updated at | 2022-05-31 17:16:10 UTC |
---|
NP-MRD ID | NP0138218 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 1-Phenyloctane |
---|
Description | OCTYLBENZENE, also known as N-octylbenzene, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. It was first documented in 2015 (PMID: 26573383). Based on a literature review a significant number of articles have been published on OCTYLBENZENE (PMID: 34038623) (PMID: 30510673) (PMID: 28106334) (PMID: 27641720). |
---|
Structure | InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3 |
---|
Synonyms | Value | Source |
---|
N-Octylbenzene | MeSH |
|
---|
Chemical Formula | C14H22 |
---|
Average Mass | 190.3300 Da |
---|
Monoisotopic Mass | 190.17215 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | 2189-60-8 |
---|
SMILES | CCCCCCCCC1=CC=CC=C1 |
---|
InChI Identifier | InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3 |
---|
InChI Key | CDKDZKXSXLNROY-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Not Available |
---|
Direct Parent | Benzene and substituted derivatives |
---|
Alternative Parents | |
---|
Substituents | - Monocyclic benzene moiety
- Aromatic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|
General References | - Daniels C, Li SY, Iba B, Zhao Y, Kuklinski N, Bushey MM: A thermodynamic study of capillary electrochromatographic retention of aromatic hydrocarbons on a lauryl acrylate porous polymer monolithic column with measured phase ratio. J Sep Sci. 2021 Aug;44(16):3098-3106. doi: 10.1002/jssc.202001285. Epub 2021 Jun 15. [PubMed:34038623 ]
- Hewett DM, Bocklitz S, Tabor DP, Sibert Iii EL, Suhm MA, Zwier TS: Identifying the first folded alkylbenzene via ultraviolet, infrared, and Raman spectroscopy of pentylbenzene through decylbenzene. Chem Sci. 2017 Aug 1;8(8):5305-5318. doi: 10.1039/c7sc02027a. Epub 2017 May 23. [PubMed:30510673 ]
- Petr J: Rapid determination of the critical micelle concentration by Taylor dispersion analysis in capillaries using both direct and indirect detection. J Sep Sci. 2017 Mar;40(6):1421-1426. doi: 10.1002/jssc.201601085. Epub 2017 Feb 22. [PubMed:28106334 ]
- Gritti F: Unexpected retention and efficiency behaviors in supercritical fluid chromatography: A thermodynamic interpretation. J Chromatogr A. 2016 Oct 14;1468:209-216. doi: 10.1016/j.chroma.2016.09.020. Epub 2016 Sep 12. [PubMed:27641720 ]
- Haar S, El Gemayel M, Shin Y, Melinte G, Squillaci MA, Ersen O, Casiraghi C, Ciesielski A, Samori P: Enhancing the Liquid-Phase Exfoliation of Graphene in Organic Solvents upon Addition of n-Octylbenzene. Sci Rep. 2015 Nov 17;5:16684. doi: 10.1038/srep16684. [PubMed:26573383 ]
|
---|