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4956-41-6 molecular structure
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1,2-bis(octyloxy)benzene

ChemBase ID: 151869
Molecular Formular: C22H38O2
Molecular Mass: 334.53592
Monoisotopic Mass: 334.28718046
SMILES and InChIs

SMILES:
CCCCCCCCOc1ccccc1OCCCCCCCC
Canonical SMILES:
CCCCCCCCOc1ccccc1OCCCCCCCC
InChI:
InChI=1S/C22H38O2/c1-3-5-7-9-11-15-19-23-21-17-13-14-18-22(21)24-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKey:
FNLUIKNPCILERZ-UHFFFAOYSA-N

Cite this record

CBID:151869 http://www.chembase.cn/molecule-151869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-bis(octyloxy)benzene
IUPAC Traditional name
1,2-bis(octyloxy)benzene
Synonyms
1,2-Bis(octyloxy)benzene
1,2-二(辛氧基)苯
CAS Number
4956-41-6
MDL Number
MFCD00216908
PubChem SID
24880447
162246015
PubChem CID
2724920

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
568465 external link Add to cart Please log in.
Data Source Data ID
PubChem 2724920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.862251  LogD (pH = 7.4) 7.862251 
Log P 7.862251  Molar Refractivity 103.5396 cm3
Polarizability 41.193 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
332-333 °C(lit.) expand Show data source
Flash Point
186.8 °F expand Show data source
86 °C expand Show data source
Density
0.904 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4840(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
97% expand Show data source
Linear Formula
C6H4(O(CH2)7CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 568465 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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