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4445-07-2 molecular structure
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octadecylbenzene

ChemBase ID: 52195
Molecular Formular: C24H42
Molecular Mass: 330.59028
Monoisotopic Mass: 330.32865134
SMILES and InChIs

SMILES:
C(CCCCCCCCCCCCCCCCC)c1ccccc1
Canonical SMILES:
CCCCCCCCCCCCCCCCCCc1ccccc1
InChI:
InChI=1S/C24H42/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24/h17,19-20,22-23H,2-16,18,21H2,1H3
InChIKey:
WSVDSBZMYJJMSB-UHFFFAOYSA-N

Cite this record

CBID:52195 http://www.chembase.cn/molecule-52195.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octadecylbenzene
IUPAC Traditional name
benzene, octadecyl-
Synonyms
1-Phenyloctadecane
n-OCTADECYL BENZENE
Octadecylbenzene
1-Phenyloctadecane
十八烷基苯
1-苯基十八烷
CAS Number
4445-07-2
EC Number
224-684-7
MDL Number
MFCD00048500
Beilstein Number
2106657
PubChem SID
24886721
162056958
PubChem CID
78187

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 78187 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 10.044334  LogD (pH = 7.4) 10.044334 
Log P 10.044334  Molar Refractivity 109.3162 cm3
Polarizability 43.557785 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 17  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
34-36°C expand Show data source
35-37 °C(lit.) expand Show data source
Boiling Point
408 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.5% (GC) expand Show data source
Grade
analytical standard 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)17CH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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