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15869-95-1 molecular structure
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4,4-dimethyloctane

ChemBase ID: 112875
Molecular Formular: C10H22
Molecular Mass: 142.28168
Monoisotopic Mass: 142.1721507
SMILES and InChIs

SMILES:
CCCCC(C)(C)CCC
Canonical SMILES:
CCCCC(CCC)(C)C
InChI:
InChI=1S/C10H22/c1-5-7-9-10(3,4)8-6-2/h5-9H2,1-4H3
InChIKey:
ZMEDGZAGMLTROM-UHFFFAOYSA-N

Cite this record

CBID:112875 http://www.chembase.cn/molecule-112875.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4-dimethyloctane
IUPAC Traditional name
4,4-dimethyloctane
Synonyms
4,4-DIMETHYL OCTANE
4,4-Dimethyloctane
4,4-二甲基辛烷l
CAS Number
15869-95-1
MDL Number
MFCD00048813
PubChem SID
162097674
PubChem CID
85151

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 85151 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6073413  LogD (pH = 7.4) 4.6073413 
Log P 4.6073413  Molar Refractivity 47.6339 cm3
Polarizability 19.216736 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
161°C expand Show data source
Density
0.74 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN3295 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
R:18 expand Show data source
Safety Statements
16-26 expand Show data source
S:9-16-29 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05226356 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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