Home > Compound List > Compound details
2189-60-8 molecular structure
click picture or here to close

octylbenzene

ChemBase ID: 111719
Molecular Formular: C14H22
Molecular Mass: 190.32448
Monoisotopic Mass: 190.1721507
SMILES and InChIs

SMILES:
CCCCCCCCc1ccccc1
Canonical SMILES:
CCCCCCCCc1ccccc1
InChI:
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

Cite this record

CBID:111719 http://www.chembase.cn/molecule-111719.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octylbenzene
IUPAC Traditional name
octylbenzene
Synonyms
n-OCTYLBENZENE
Octylbenzene
1-Phenyloctane
1-Phenyloctane
n-Octylbenzene
Octylbenzene
辛基苯
1-苯基辛烷
正辛基苯
CAS Number
2189-60-8
EC Number
218-582-1
MDL Number
MFCD00009564
Beilstein Number
1906253
PubChem SID
24847141
162096628
24886768
24886769
PubChem CID
16607

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.598648  LogD (pH = 7.4) 5.598648 
Log P 5.598648  Molar Refractivity 63.3062 cm3
Polarizability 25.089012 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-36 °C(lit.) expand Show data source
-36°C expand Show data source
Boiling Point
261-263 °C(lit.) expand Show data source
264-265°C expand Show data source
Flash Point
107 °C expand Show data source
107°C(224°F) expand Show data source
224.6 °F expand Show data source
Density
0.854 expand Show data source
0.858 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4840 expand Show data source
n20/D 1.484 expand Show data source
n20/D 1.484(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
R:36/37/38 expand Show data source
Safety Statements
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
C6H5(CH2)7CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05220558 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 113190 external link
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle