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592-13-2 molecular structure
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592-13-2 molecular structure
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2,5-dimethylhexane

ChemBase ID: 111945
Molecular Formular: C8H18
Molecular Mass: 114.22852
Monoisotopic Mass: 114.14085058
SMILES and InChIs

SMILES:
 CC(C)CCC(C)C
Canonical SMILES:
 CC(CCC(C)C)C
InChI:
 InChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKey:
 UWNADWZGEHDQAB-UHFFFAOYSA-N

Cite this record

CBID:111945 http://www.chembase.cn/molecule-111945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethylhexane
IUPAC Traditional name
2,5-dimethylhexane
Synonyms
2,5-DIMETHYL HEXANE
2,5-Dimethylhexane
Diisobutyl
2,5-Dimethylhexane
二异丁基
2,5-二甲基己烷
CAS Number
592-13-2
EC Number
209-745-8
MDL Number
MFCD00008951
Beilstein Number
1696877
PubChem SID
24846995
162096882
24865292
PubChem CID
11592
Chemspider ID
11104
Wikipedia Title
2,5-Dimethylhexane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 110582 external link Add to cart 40510 external link Add to cart
MP Biomedicals 05221895 external link Add to cart
Alfa Aesar A15221 external link Add to cart
Wikipedia 2,5-Dimethylhexane external link
PubChem 11592 external link
Data Source Data ID Price
Sigma Aldrich
110582 external link Add to cart Please log in.
40510 external link Add to cart Please log in.
MP Biomedicals
05221895 external link Add to cart Please log in.
Alfa Aesar
A15221 external link Add to cart Please log in.
Data Source Data ID
Wikipedia 2,5-Dimethylhexane external link
PubChem 11592 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 0  H Donor 0 
LogD (pH = 5.5) 3.705176  LogD (pH = 7.4) 3.705176 
Log P 3.705176  Molar Refractivity 38.5054 cm3
Polarizability 15.52291 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 3  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Colourless liquid expand Show data source
Melting Point
-93.15 - -89.15°C (180 - 184 K) expand Show data source
Boiling Point
107-108°C expand Show data source
108 °C(lit.) expand Show data source
108°C expand Show data source
108.05 - 109.85°C (381.2 - 383 K) expand Show data source
Flash Point
26 °C expand Show data source
26°C(80°F) expand Show data source
78.8 °F expand Show data source
Density
0.694 expand Show data source
0.694 g/ml expand Show data source
0.694 g/mL at 25 °C(lit.) expand Show data source
694 mg mL-1 expand Show data source
Refractive Index
1.392 expand Show data source
1.3920 expand Show data source
n20/D 1.392(lit.) expand Show data source
n20/D 1.393 expand Show data source
Vapor Pressure
1.1 psi ( 37.7 °C) expand Show data source
7.582 kPa (at 37.7 °C) expand Show data source
Henry Constant
3.0 nmol Pa-1 kg-1 expand Show data source
Odor
Odourless expand Show data source
Heat Capacity
249.20 J K-1 mol-1 expand Show data source
Std enthalpy of combustion
-5.4615–-5.4587 MJ mol-1 expand Show data source
Std enthalpy of formation
-262.0–-259.0 kJ mol-1 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3295 expand Show data source
UN3295 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
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Risk Statements
11-38-50/53-65-67 expand Show data source
R:11-38-50/53-65-67 expand Show data source
R10, R38, R65, R67, R50/53 expand Show data source
Safety Statements
9-16-29-33-60-61-62 expand Show data source
S:9-16-29-33-60-61 expand Show data source
S2, S16, S29, S33 expand Show data source
TSCA Listed
否 expand Show data source
EU Index
601-009-00-8 expand Show data source
GHS Pictograms
GHS environment expand Show data source
GHS exclamation mark expand Show data source
GHS flame expand Show data source
GHS health hazard expand Show data source
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
DANGER expand Show data source
Danger expand Show data source
Explode Limits
0.98–?% expand Show data source
GHS Hazard statements
225, 304, 315, 336, 410 expand Show data source
H225-H304-H315-H336-H410 expand Show data source
H304-H226-H400-H410-H315-H336 expand Show data source
GHS Precautionary statements
210, 261, 273, 301+310, 331 expand Show data source
P210-P241-P301+P310-P303+P361+P353-P405-P501A expand Show data source
P210-P261-P273-P301 + P310-P331-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3295 3/PG 3 expand Show data source
Purity
≥99.0% (GC) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)2CHCH2CH2CH(CH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05221895 external link
MP Biomedicals Rare Chemical collection
Wikipedia.org - 2,5-Dimethylhexane external link
Sigma Aldrich - 110582 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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