Octylbenzene

HCID 16607

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 2189-60-8
Standard SMILES: CCCCCCCCc1ccccc1
InChIKey: CDKDZKXSXLNROY-UHFFFAOYSA-N
Molecular formula: C14H22
Average molar mass: 190.32 g/mol
Monoisotopic mass: 190.1721507

Names & identifiers

Preferred name: Octylbenzene
IUPAC: octylbenzene
English name: N-OCTYLBENZENE
Molecular formula: C14H22
Molecular weight: 190.32

Names & synonyms

OCTYLBENZENEn-Octylbenzene1-Phenyloctane2189-60-8Benzene, octyl-PhenyloctaneOctane, 1-phenyl-DTXSID2062240P5EAX722SINSC-404115RefChem:167906DTXCID8036570

Show more names

octyl-benzenoctane,1-phenyl-n-Octylbenzene>

218-582-1MFCD00009564Octylbenzoloctyl benzeneoctyl-benzeneUNII-P5EAX722SIAKOS0090973211-Phenyloctane, purum, >=98.0% (GC)

Database identifiers

CAS: 2189-60-8
PubChem CID: 16607
DTXSID: DTXSID2062240
UNII: P5EAX722SI
EC Number: 218-582-1
Nikkaji: J114.106F

Properties

Computed structural properties

XLogP: 6.6
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 7
Heavy atoms: 14
Formal charge: 0
Complexity: 111

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

LogP6.5

Physicochemical properties

Melting point: -36 °C · -36 °C (lit.)
Boiling point: 261 · 261-263 °C (lit.)
Density: 0.858 g/mL · 0.858 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.484(lit.)
Flash point: 226 °F · 226 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid
color: Clear colorless
Water Solubility: Immiscible with water.
BRN: 1906253 · 1906253
Henry's Law Constant: 1.8 · 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 · 2189-60-8(CAS DataBase Reference)
FDA UNII: 5 EAX722SI · P5EAX722SI
NIST Chemistry Reference: n-Octylbenzene(2189-60-8)
EPA Substance Registry System: Benzene, octyl- (2189-60-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
PPE: Eyeshields, Gloves
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29029090 · 29029090
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (4 of 4) of all reports.

Not Classified

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

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 CategoriesNot Classified

Safety data

PPE: Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29029090
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids

Chemistry & industry

Uses & manufacturing

U.S. Production2023: <50,000 lb

General Manufacturing InformationBenzene, octyl-: ACTIVE

Applications · 3 items

Usesn-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.

Uses1-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 DescriptionOctylbenzene (1-Phenyloctane) forms charge-transfer complexes with fluoranil and 1,3,5-trinitrobenzene.