Octylbenzene
OCTYLBENZENE · PHENYLOCTANE · Octylbenzol · octyl-benzen · 1-PHENYLOCTANE · N-OCTYLBENZENE · Benzene, octyl- · octane,1-phenyl-
Identifiers & Physical Properties
| CAS No. | 2189-60-8 |
|---|---|
| Molecular formula | C14H22 |
| Average molar mass | 190.32 g/mol |
| Monoisotopic mass | 190.1721507 g/mol |
| SMILES | CCCCCCCCc1ccccc1 |
| InChIKey | CDKDZKXSXLNROY-UHFFFAOYSA-N |
| PubChem CID | 16607 |
| EC No. | 218-582-1 |
| DTXSID | DTXSID2062240 |
Chemical & Physical Properties
| XLogP | 6.6 |
|---|---|
| Topological polar surface area | 0 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 0 |
| Rotatable bonds | 7 |
| Heavy atoms | 14 |
| Formal charge | 0 |
| Complexity | 111 |
| SpringerMaterials Properties | Boiling point |
| LogP (partition coefficient) | 6.5 |
| Melting point | -36 °C (lit.) |
| Boiling point | 261-263 °C (lit.) |
| Density | 0.858 g/mL at 25 °C (lit.) |
| Refractive index | n20/D 1.484(lit.) |
| Flash point | 226 °F |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | Liquid |
| Color | Clear colorless |
| Solubility | Immiscible with water. |
| BRN | 1906253 |
| Henry's law constant | 1.8×10-4 mol/(m3Pa) at 25℃, Brockbank (2013) |
| Stability | Stable. Combustible. Incompatible with strong oxidizing agents. |
| 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 |
| InChIKey | CDKDZKXSXLNROY-UHFFFAOYSA-N |
| SMILES | CCCCCCCCc1ccccc1 |
| CAS DataBase Reference | 2189-60-8(CAS DataBase Reference) |
| FDA UNII | P5EAX722SI |
| NIST Chemistry Reference | n-Octylbenzene(2189-60-8) |
| EPA Substance Registry System | Benzene, octyl- (2189-60-8) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| Personal protective equipment (PPE) | Eyeshields, Gloves |
| Safety statements (S) | 23-24/25 |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Customs code | 29029090 |
| Storage class | 10 - Combustible liquids |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 100% (4 of 4) of all reports.Not ClassifiedAggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatory information | Benzene, octyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, octyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)1-Phenyloctane: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Not Classified |
| Personal protective equipment (PPE) | Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Customs code | 29029090 |
| Safety statements (S) | 23-24/25 |
| Storage class | 10 - Combustible liquids |
Applications & Uses
Uses
n-octylbenzene is used as a solvent to study the self-assembly of derivatives of tetrathiafulvalene (TTF) on graphite and their visualization by scanning tunnelling microscopy (STM). It is also involved in the study the effects and substitution of these compounds. It is also used to prepare charge-transfer complexes with fluoranil and 1,3,5-trinitrobenzene.
Uses
1-Phenyloctane is used as a solvent to study the self-assembly of derivatives of tetrathiafulvalene (TTF) on graphite and their visualization by scanning tunnelling microscopy (STM). It is also used to study the effects of the substitution of these compounds on the interactions between them.
General Description
Octylbenzene (1-Phenyloctane) forms charge-transfer complexes with fluoranil and 1,3,5-trinitrobenzene.