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87117-22-4 molecular structure
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1,4-bis(2-ethylhexyl)benzene

ChemBase ID: 142014
Molecular Formular: C22H38
Molecular Mass: 302.53712
Monoisotopic Mass: 302.29735122
SMILES and InChIs

SMILES:
CCCCC(CC)Cc1ccc(cc1)CC(CC)CCCC
Canonical SMILES:
CCCCC(Cc1ccc(cc1)CC(CCCC)CC)CC
InChI:
InChI=1S/C22H38/c1-5-9-11-19(7-3)17-21-13-15-22(16-14-21)18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3
InChIKey:
KGDLKOAYUABDIH-UHFFFAOYSA-N

Cite this record

CBID:142014 http://www.chembase.cn/molecule-142014.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-bis(2-ethylhexyl)benzene
IUPAC Traditional name
1,4-bis(2-ethylhexyl)benzene
Synonyms
1,4-Bis(2-ethylhexyl)benzene
1,4-双(2-乙基己基)苯
CAS Number
87117-22-4
MDL Number
MFCD06200711
PubChem SID
162236246
24882799
PubChem CID
14981958

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
636738 external link Add to cart Please log in.
Data Source Data ID
PubChem 14981958 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.908951  LogD (pH = 7.4) 8.908951 
Log P 8.908951  Molar Refractivity 100.4496 cm3
Polarizability 39.77968 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
190 °C/0.4 mmHg(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
0.851 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4853(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319-H413 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
96% expand Show data source
Linear Formula
C6H4[CH2CH(C2H5)(CH2)3CH3]2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 636738 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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