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1072-16-8 molecular structure
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2,7-dimethyloctane

ChemBase ID: 111409
Molecular Formular: C10H22
Molecular Mass: 142.28168
Monoisotopic Mass: 142.1721507
SMILES and InChIs

SMILES:
CC(C)CCCCC(C)C
Canonical SMILES:
CC(CCCCC(C)C)C
InChI:
InChI=1S/C10H22/c1-9(2)7-5-6-8-10(3)4/h9-10H,5-8H2,1-4H3
InChIKey:
KEVMYFLMMDUPJE-UHFFFAOYSA-N

Cite this record

CBID:111409 http://www.chembase.cn/molecule-111409.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,7-dimethyloctane
IUPAC Traditional name
octane, 2,7-dimethyl-
Synonyms
2,7-DIMETHYLOCTANE
2,7-Dimethyloctane
2,7-二甲基辛烷
CAS Number
1072-16-8
MDL Number
MFCD00049100
PubChem SID
162096612
PubChem CID
14070

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14070 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5943136  LogD (pH = 7.4) 4.5943136 
Log P 4.5943136  Molar Refractivity 47.7074 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)
Melting Point
-54°C expand Show data source
-55°C expand Show data source
Boiling Point
159°C expand Show data source
159-160°C expand Show data source
Density
0.720 expand Show data source
0.7242 g/ml expand Show data source
Refractive Index
1.4090 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
26-37-60 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
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05219053 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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