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25117-26-4 molecular structure
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4-methylhexadecane

ChemBase ID: 111822
Molecular Formular: C17H36
Molecular Mass: 240.46774
Monoisotopic Mass: 240.28170115
SMILES and InChIs

SMILES:
CCCCCCCCCCCCC(C)CCC
Canonical SMILES:
CCCCCCCCCCCCC(CCC)C
InChI:
InChI=1S/C17H36/c1-4-6-7-8-9-10-11-12-13-14-16-17(3)15-5-2/h17H,4-16H2,1-3H3
InChIKey:
OREPYGSHKSWUCK-UHFFFAOYSA-N

Cite this record

CBID:111822 http://www.chembase.cn/molecule-111822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylhexadecane
IUPAC Traditional name
4-methylhexadecane
Synonyms
4-METHYL HEXADECANE
CAS Number
25117-26-4
PubChem SID
162096665
PubChem CID
179444

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05221186 external link Add to cart Please log in.
Data Source Data ID
PubChem 179444 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.8638434  LogD (pH = 7.4) 7.8638434 
Log P 7.8638434  Molar Refractivity 79.9668 cm3
Polarizability 32.1456 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Flammable Flammable (F) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:18 expand Show data source
Safety Statements
S:29 expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05221186 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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